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Chemical Structure| 63995-70-0 Chemical Structure| 63995-70-0

Structure of 63995-70-0

Chemical Structure| 63995-70-0

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Product Details of [ 63995-70-0 ]

CAS No. :63995-70-0
Formula : C18H12Na3O9PS3
M.W : 568.42
SMILES Code : O=S(C1=CC=CC(P(C2=CC(S(=O)([O-])=O)=CC=C2)C3=CC(S(=O)([O-])=O)=CC=C3)=C1)([O-])=O.[Na+].[Na+].[Na+]
MDL No. :MFCD00145472
InChI Key :MYAJTCUQMQREFZ-UHFFFAOYSA-K
Pubchem ID :6099338

Safety of [ 63995-70-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 63995-70-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 34
Num. arom. heavy atoms 18
Fraction Csp3 0.0
Num. rotatable bonds 6
Num. H-bond acceptors 9.0
Num. H-bond donors 0.0
Molar Refractivity 109.17
TPSA ?

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

210.33 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-37.95
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.

3.4
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.

2.68
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

0.51
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-6.1

Water Solubility

Log S (ESOL):?

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

-3.9
Solubility 0.0723 mg/ml ; 0.000127 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-4.85
Solubility 0.00803 mg/ml ; 0.0000141 mol/l
Class?

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

Moderately 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

-5.41
Solubility 0.0022 mg/ml ; 0.00000387 mol/l
Class?

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

Moderately soluble

Pharmacokinetics

GI absorption?

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

Low
BBB permeant?

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

No
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

Yes
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.

-9.16 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

1.0
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

1.0
Egan?

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

1.0
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

2.0 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)

4.52

Application In Synthesis of [ 63995-70-0 ]

* 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 [ 63995-70-0 ]

[ 63995-70-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 63995-70-0 ]
  • [ 603-35-0 ]
  • [ 3469-20-3 ]
  • N-Anilino-2,3-diphenylindol [ No CAS ]
  • 2
  • [ 158937-25-8 ]
  • [ 63995-70-0 ]
  • [ 7440-05-3 ]
  • [ 532-27-4 ]
  • 2-(4'-n-pentoxy[1,1']biphenyl-4-yl)-acetophenone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In water; ethylene glycol; Example 1 15.5 g of 2-chloroacetophenone, 31.3 g of 4'-n-pentoxybiphenyl-4-boronic acid, 7.5 g of sodium carbonate and a mixture of 44 mg of palladium as a 22% strength aqueous chloride solution, 1 ml of water and 720 mg of a 0.6M aqueous TPPTS solution together with 120 ml of ethylene glycol and 16 ml of water are placed under nitrogen in a reaction vessel and heated to boiling for 4 hours. After cooling to room temperature, 150 ml of water are added, the mixture is stirred vigorously for another 20 minutes and the solid which remains is filtered off. Crystallization of the residue from acetone and drying at 50 C. under reduced pressure gives 32 g (89%) of 2-(4'-n-pentoxy[1,1']biphenyl-4-yl)-acetophenone having a melting point of 86 C.
  • 3
  • sodium [99Tc]pertechnetate [ No CAS ]
  • C38H55N13O9*2CF3CO2H [ No CAS ]
  • [ 5704-04-1 ]
  • [ 63995-70-0 ]
  • 3Na(1+)*(99)Tc(O2CCH2NHC(CH2OH)2CH2O)(C38H52N13O9)(P(C6H4SO3)3)(3-)=C62H75N14Na3O23PS3(99)Tc [ No CAS ]
  • 4
  • [ 80572-90-3 ]
  • C38H55N13O9*2CF3CO2H [ No CAS ]
  • [ 5704-04-1 ]
  • [ 63995-70-0 ]
  • 3Na(1+)*(99)Tc(O2CCH2NHC(CH2OH)2CH2O)(C38H52N13O9)(P(C6H4SO3)3)(3-)=C62H75N14Na3O23PS3(99)Tc [ No CAS ]
  • 5
  • [ 92622-25-8 ]
  • C38H55N13O9*2CF3CO2H [ No CAS ]
  • [ 5704-04-1 ]
  • [ 63995-70-0 ]
  • 3Na(1+)*(99)Tc(O2CCH2NHC(CH2OH)2CH2O)(C38H52N13O9)(P(C6H4SO3)3)(3-)=C62H75N14Na3O23PS3(99)Tc [ No CAS ]
  • 6
  • [ 5704-04-1 ]
  • HYNIC-Glu[Aca-BN(7-14)]2 [ No CAS ]
  • [ 63995-70-0 ]
  • 99mTc-HYNIC(Tricine/TPPTS)-Glu[Aca-BN(7-14)]2 [ No CAS ]
  • 7
  • sodium pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • 11-(6-hydrazinopyridine-3-amido)undecanoic acid [ No CAS ]
  • [ 63995-70-0 ]
  • C41H47N5O17PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
  • 8
  • sodium pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • 12-(6-hydrazinopyridine-3-amido)dodecanoic acid [ No CAS ]
  • [ 63995-70-0 ]
  • C42H50N5O17PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
  • 9
  • sodium [99Tc]pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • C69H81N27O13 [ No CAS ]
  • [ 63995-70-0 ]
  • C84H92N27O27PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin(ll) chloride; In aq. phosphate buffer; water; at 100℃; for 0.5h;pH 7.4; The labeling method was as follows: to a 10 mL vial was added <strong>[5704-04-1]tricin</strong>e solution (0.5 mL, 80 mg/mLin saline), HYNIC-D1-FA2 solution (100 L, 1 mg/mL in PBS, pH 7.4), TPPTS (0.2 mL, 5 mg/mL insaline), SnCl2 solution (20 L, 2 mg/mL) in 0.1 N HCl and about 1 mL of 99mTcO4 (370 MBq) in saline.The vial was heated at 100 C for 30 min in a heating module. After cooling to room temperature,a sample of the resulting solution was purified and analyzed by Sep-Pak C18 cartridge and radio-HPLC.In further experiments, a kit formulation was developed for preparation of 99mTc-HYNIC-D1-FA2 usingthis ternary ligand system.
  • 10
  • <SUP>99m</SUP>technetium pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • ((6S,7R,10S)-N<SUP>10</SUP>-((S)-5-guanidino-1-((2-(6-hydrazinylnicotinamido)ethyl)amino)-1-oxopentan-2-yl)-N<SUP>6</SUP>-hydroxy-7-isobutyl-8-oxo-2-oxa-9-aza-1(1,4)-benzenacycloundecaphane-6,10-dicarboxamide) [ No CAS ]
  • [ 63995-70-0 ]
  • C58H73N12O21PS3(99)Tc(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 95℃; for 0.166667h; 1 was labeled with99mTc by heating99mTc in a vehicle solution containing <strong>[5704-04-1]tricin</strong>e and 3,3',3"-phosphanetriyltris(benzenesulfonic acid) trisodium salt (TPPTS) in high purity and yield. Typically, 2 mug of 1 was mixed 5-10 mCi / 100 mu99iotaetaTau04, followed by addition of with 200 of the vehicle solution in a vial. The mixture was heated at 95 C for 10 min, and cooled to room temperature to yield the99mTc-labeled product as analyzed by radio- HPLC. Radio-HPLC analysis was performed using Waters RP-HPLC (Milford, MA) on a reverse-phase analytical column (Phenomenex, Jupiter 4 mu Proteo 90A, 250 x 4.6 mm, 4 micron) with a gradient from 10% to 70 % aqueous acetonitrile containing 25 mM ammonium formate at a flow rate of 1 mL/min over 40 min.
  • 11
  • sodium [99Tc]pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • C18H16N7O6S(1-)*Na(1+) [ No CAS ]
  • [ 63995-70-0 ]
  • C35H34N8O17PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tin(II) chloride dihdyrate; In aq. acetate buffer; for 0.5h;pH 5;Heating; Weigh 0.3 mg of HYNICNM ligand into a 10 mL penicillin vial. Add 0.5 mL of pH 5 sodium acetate buffer to dissolve. Then add 5mg TPPTS in turn, 5mg <strong>[5704-04-1]tricin</strong>e, 40mug SnCl 2 ·2H 2 O, Add 2 mL of freshly rinsed Na99mTcO 4 solution. The 99mTc (HYNICNM) (<strong>[5704-04-1]tricin</strong>e/TPPTS) complex was obtained by heating in a boiling water bath for 30 min.
  • 12
  • sodium [99Tc]pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • C101H147N25O37S [ No CAS ]
  • [ 63995-70-0 ]
  • C118H162N26O48PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With succinic acid; sodium succinate; at 100℃; for 0.333333h; 200 muL of a mixture containing TPPTS 5.0 mg, <strong>[5704-04-1]tricin</strong>e 6.5 mg, disodium succinate 38.5 mg, succinic acid 12.7 mg and 30 mug of HYNIC-PEG4-E [PEG4-c(phg-isoDGRk)] 2 was added, and 0.5-1.0 mL was added. The Na99mTcO4 solution was heated in a 100 C water bath for 20 minutes in a vial. After the reaction was completed, it was cooled at room temperature for 5 minutes to prepare 99mTc-HYNIC-PEG4-E[PEG4-c(phg-isoDGRk)]2.
  • 13
  • <SUP>99m</SUP>technetium pertechnetate [ No CAS ]
  • [ 5704-04-1 ]
  • C37H37N10O6S(1-)*Na(1+) [ No CAS ]
  • [ 63995-70-0 ]
  • C54H55N11O17PS3(99)Tc(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tin(II) chloride dihdyrate; In N,N-dimethyl-formamide; at 100℃; for 0.5h; Add 20mg <strong>[5704-04-1]tricin</strong>e and 5mg TPPTS to the penicillin vial.Add 0.2 mL of physiological saline to dissolve it. Add 25mug SnCl2·2H2O,Then add 10 muL of DMF solution (1 mg/mL) containing ligand HYNICPBB and 0.5 mL of freshly rinsed 99mTcO4-solution.Reaction at 100 C for 30 min,That is, the 99mTc (HYNICPBB) (<strong>[5704-04-1]tricin</strong>e/TPPTS) complex of the present invention is obtained.
  • 14
  • [ 5704-04-1 ]
  • ammonium pertechnetate [ No CAS ]
  • C51H61BrClN8O14P [ No CAS ]
  • [ 63995-70-0 ]
  • C75H84BrClN9O28P2S3(99)Tc [ No CAS ]
 

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