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[ CAS No. 1675203-84-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1675203-84-5
Chemical Structure| 1675203-84-5
Structure of 1675203-84-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1675203-84-5 ]

CAS No. :1675203-84-5 MDL No. :MFCD29905455
Formula : C25H29N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JEDPSOYOYVELLZ-UHFFFAOYSA-N
M.W : 419.52 Pubchem ID :117951478
Synonyms :
Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 2;PD-1/PD-L1 inhibitor 2

Calculated chemistry of [ 1675203-84-5 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.28
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 122.11
TPSA : 72.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 5.05
Consensus Log Po/w : 3.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.0155 mg/ml ; 0.000037 mol/l
Class : Moderately soluble
Log S (Ali) : -4.84
Solubility : 0.00606 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.28
Solubility : 0.000000222 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.47

Safety of [ 1675203-84-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1675203-84-5 ]

* 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 [ 1675203-84-5 ]

[ 1675203-84-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 98-80-6 ]
  • [ 1675203-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate / toluene; ethanol / 0.5 h / 80 °C / Inert atmosphere 2: caesium carbonate; palladium diacetate; tert-butyl XPhos / toluene / 80 °C / Inert atmosphere 3: sodium cyanoborohydride / N,N-dimethyl-formamide; acetic acid / 20 °C
  • 2
  • [ 83647-43-2 ]
  • [ 1675203-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate / toluene; ethanol / 0.5 h / 80 °C / Inert atmosphere 2: caesium carbonate; palladium diacetate; tert-butyl XPhos / toluene / 80 °C / Inert atmosphere 3: sodium cyanoborohydride / N,N-dimethyl-formamide; acetic acid / 20 °C
  • 3
  • [ 76350-90-8 ]
  • N-[2-[[[2-methoxy-6-[(2-methyl-[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl]methyl]amino]ethyl]acetamide [ No CAS ]
  • 4
  • [ 1001-53-2 ]
  • 2-methoxy-6-[(2-methyl-3-phenyl-phenyl)methoxy]pyridine-3-carbaldehyde [ No CAS ]
  • N-[2-[[[2-methoxy-6-[(2-methyl-[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl]methyl]amino]ethyl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
11 mg With sodium cyanoborohydride; In acetic acid; N,N-dimethyl-formamide; at 20℃; Combined sodium cyanoborohydride (20 mg, 0.318 mmol), N-(2- aminoethyl)acetamide (25 mg, 0.245 mmol), and crude 2-methoxy-6-((2-methyl-[l,l'- biphenyl]-3-yl)methoxy)nicotinaldehyde (20 mg, 0.060 mmol) in DMF (2 mL) and acetic acid (0.100 mL) at 1 :00 pm. Stirred at room temperature overnight. LC/MS showed product: 3.5 minutes, M+l= 420.3,EM = 419.2. The crude material was purified via preparative LC/MS with the following conditions: Column: XBridge CI 8, 19 x 200 mm, 5-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile: water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile: water with 10-mM ammonium acetate; Gradient: 35- 75% B over 15 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The yield of the product was 11.0 mg, and its estimated purity by LCMS analysis was 96%>. 1H NMR (600MHz, DMSO-d6) delta 7.80 (br. s., 1H), 7.62 (d, J=8.1 Hz, 1H), 7.48 - 7.43 (m, 3H), 7.41 - 7.36 (m, 1H), 7.31 (d, J=7.3 Hz, 2H), 7.26 (t, J=7.5 Hz, 1H), 7.18 (d, J=7.7 Hz, 1H), 6.42 (d, J=7.7 Hz, 1H), 5.41 (s, 2H), 3.89 (s, 3H), 3.58 (s, 1H), 3.18 - 3.05 (m, 2H), 2.22 (s, 3H), 1.82 - 1.72 (m, 3H). The methylenes of the diamino acetamide were assumed to be under the DMSO peak at 2.5 ppm.
  • 5
  • [ 95652-81-6 ]
  • [ 76350-90-8 ]
  • N-[2-[[[2-methoxy-6-[(2-methyl-[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl]methyl]amino]ethyl]acetamide [ No CAS ]
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