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CAS 182135-66-6 BMS 195614 molecular structure lightbox
CAS RN: 182135-66-6

BMS 195614

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS182135-66-6
  • Purity/Analytical Methods: >99.0%
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182135-66-6 / 4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid

Standard CAS: 182135-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182135-66-6
Multi CAS
No
Molecular Formula
C29H24N2O3
Molecular Weight
448.500000
Exact Mass
448.178693
SMILES
CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
InChI
InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey
WGLMBRZXZDAQHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
134.26
TPSA
79.29

LogP / Solubility

WLOGP
6.3
MLOGP
5.57
XLogP3
5.7
Consensus LogP
5.86
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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