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Chemical Structure| 35071-17-1 Chemical Structure| 35071-17-1

Structure of 35071-17-1

Chemical Structure| 35071-17-1

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Product Details of [ 35071-17-1 ]

CAS No. :35071-17-1
Formula : C5H6N2S
M.W : 126.18
SMILES Code : S=C1N=C(C)C=CN1
MDL No. :MFCD00044579
InChI Key :BVPHXTUEZOQIBS-UHFFFAOYSA-N
Pubchem ID :854156

Safety of [ 35071-17-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338

Computational Chemistry of [ 35071-17-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 6
Fraction Csp3 0.2
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 34.39
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

60.77 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.31
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-0.85
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.45
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.2
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.0
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.94

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.64
Solubility 28.8 mg/ml ; 0.228 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

0.05
Solubility 143.0 mg/ml ; 1.13 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.11
Solubility 0.984 mg/ml ; 0.0078 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.67 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.44

Application In Synthesis of [ 35071-17-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 35071-17-1 ]

[ 35071-17-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C23H19BrNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C28H27N2O2Pol [ No CAS ]
  • C27H22N3O2PolS [ No CAS ]
  • C26H23N4O2PolS [ No CAS ]
  • C26H22N3O2PolS2 [ No CAS ]
  • C28H24N3O2PolS [ No CAS ]
  • C32H25N2O2PolS [ No CAS ]
  • C29H23N2O4PolS [ No CAS ]
  • C28H29N6O2PolS [ No CAS ]
  • C32H29N2O2Pol [ No CAS ]
  • C26H22N5O4PolS [ No CAS ]
  • C32H31N4O2Pol [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C31H26N3O3PolS [ No CAS ]
  • C31H24N3O3PolS [ No CAS ]
  • C29H25N2O4PolS2 [ No CAS ]
  • C33H31FN3O2Pol [ No CAS ]
  • C30H26N3O5PolS [ No CAS ]
  • C30H23N4O4PolS [ No CAS ]
  • C35H32N3O2Pol [ No CAS ]
  • C33H31ClN3O2Pol [ No CAS ]
  • C38H29N2O3PolS [ No CAS ]
  • C33H24F3N2O2PolS [ No CAS ]
  • C35H34N3O3Pol [ No CAS ]
  • C38H30N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 2
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C22H18BrN2O2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C27H26N3O2Pol [ No CAS ]
  • C26H21N4O2PolS [ No CAS ]
  • C25H22N5O2PolS [ No CAS ]
  • C25H21N4O2PolS2 [ No CAS ]
  • C27H23N4O2PolS [ No CAS ]
  • C31H24N3O2PolS [ No CAS ]
  • C28H22N3O4PolS [ No CAS ]
  • C27H28N7O2PolS [ No CAS ]
  • C31H28N3O2Pol [ No CAS ]
  • C25H21N6O4PolS [ No CAS ]
  • C31H30N5O2Pol [ No CAS ]
  • C30H25N4O3PolS [ No CAS ]
  • C30H29N6O2Pol [ No CAS ]
  • C30H23N4O3PolS [ No CAS ]
  • C32H30ClN4O2Pol [ No CAS ]
  • C29H22N5O4PolS [ No CAS ]
  • C28H24N3O4PolS2 [ No CAS ]
  • C29H25N4O5PolS [ No CAS ]
  • C32H30FN4O2Pol [ No CAS ]
  • C34H31N4O2Pol [ No CAS ]
  • C34H33N4O3Pol [ No CAS ]
  • C32H23F3N3O2PolS [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C37H29N4O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 3
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C29H23BrNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C33H26N3O2PolS [ No CAS ]
  • C34H31N2O2Pol [ No CAS ]
  • C32H27N4O2PolS [ No CAS ]
  • C34H28N3O2PolS [ No CAS ]
  • C32H26N3O2PolS2 [ No CAS ]
  • C38H29N2O2PolS [ No CAS ]
  • C35H27N2O4PolS [ No CAS ]
  • C38H33N2O2Pol [ No CAS ]
  • C34H33N6O2PolS [ No CAS ]
  • C32H26N5O4PolS [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C38H35N4O2Pol [ No CAS ]
  • C37H34N5O2Pol [ No CAS ]
  • C37H30N3O3PolS [ No CAS ]
  • C35H29N2O4PolS2 [ No CAS ]
  • C36H27N4O4PolS [ No CAS ]
  • C36H30N3O5PolS [ No CAS ]
  • C41H36N3O2Pol [ No CAS ]
  • C39H35FN3O2Pol [ No CAS ]
  • C39H35ClN3O2Pol [ No CAS ]
  • C39H28F3N2O2PolS [ No CAS ]
  • C44H33N2O3PolS [ No CAS ]
  • C41H38N3O3Pol [ No CAS ]
  • C44H34N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
  • 4
  • [ 694-05-3 ]
  • [ 91-21-4 ]
  • [ 38521-46-9 ]
  • [ 61607-68-9 ]
  • [ 34803-66-2 ]
  • C29H23ClNO2Pol [ No CAS ]
  • [ 20980-22-7 ]
  • [ 40481-13-8 ]
  • [ 6325-91-3 ]
  • [ 38026-46-9 ]
  • [ 37052-78-1 ]
  • [ 2637-37-8 ]
  • [ 64415-07-2 ]
  • [ 57658-36-3 ]
  • [ 34272-64-5 ]
  • [ 29490-19-5 ]
  • [ 24854-43-1 ]
  • [ 2252-63-3 ]
  • [ 6670-13-9 ]
  • [ 131242-36-9 ]
  • [ 35071-17-1 ]
  • [ 13906-09-7 ]
  • [ 2349-58-8 ]
  • [ 6640-24-0 ]
  • [ 51639-48-6 ]
  • C33H26N3O2PolS [ No CAS ]
  • C34H31N2O2Pol [ No CAS ]
  • C32H27N4O2PolS [ No CAS ]
  • C34H28N3O2PolS [ No CAS ]
  • C32H26N3O2PolS2 [ No CAS ]
  • C38H29N2O2PolS [ No CAS ]
  • C35H27N2O4PolS [ No CAS ]
  • C34H33N6O2PolS [ No CAS ]
  • C38H33N2O2Pol [ No CAS ]
  • C32H26N5O4PolS [ No CAS ]
  • C37H30N3O3PolS [ No CAS ]
  • C37H34N5O2Pol [ No CAS ]
  • C38H35N4O2Pol [ No CAS ]
  • C37H28N3O3PolS [ No CAS ]
  • C35H29N2O4PolS2 [ No CAS ]
  • C36H27N4O4PolS [ No CAS ]
  • C39H35FN3O2Pol [ No CAS ]
  • C36H30N3O5PolS [ No CAS ]
  • C39H35ClN3O2Pol [ No CAS ]
  • C41H36N3O2Pol [ No CAS ]
  • C39H28F3N2O2PolS [ No CAS ]
  • C44H33N2O3PolS [ No CAS ]
  • C41H38N3O3Pol [ No CAS ]
  • C44H34N3O2PolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS); Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.
 

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