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CAS 1231889-53-4 BMS-935177 molecular structure lightbox
CAS RN: 1231889-53-4

BMS-935177

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  • Product code: starshine_CAS1231889-53-4
  • Purity/Analytical Methods: >99.0%
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1231889-53-4 / 7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide

Standard CAS: 1231889-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1231889-53-4
Multi CAS
No
Molecular Formula
C31H26N4O3
Molecular Weight
502.600000
Exact Mass
502.200491
SMILES
CC1=C(C=CC=C1N2C=NC3=CC=CC=C3C2=O)C4=C5C6=C(C=C(C=C6)C(C)(C)O)NC5=C(C=C4)C(=O)N
InChI
InChI=1S/C31H26N4O3/c1-17-19(8-6-10-26(17)35-16-33-24-9-5-4-7-22(24)30(35)37)20-13-14-23(29(32)36)28-27(20)21-12-11-18(31(2,3)38)15-25(21)34-28/h4-16,34,38H,1-3H3,(H2,32,36)
InChIKey
TVJRDCQUZMGBAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
29
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
150.64
TPSA
114

LogP / Solubility

WLOGP
5.32
MLOGP
4.72
XLogP3
4.5
Consensus LogP
4.85
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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