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CAS 1147872-22-7 AM 103 molecular structure lightbox
CAS RN: 1147872-22-7

AM 103

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1147872-22-7
  • Purity/Analytical Methods: >99.0%
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1147872-22-7 / sodium 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

AM 103?

Standard CAS: 1147872-22-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1147872-22-7
Multi CAS
Yes
Molecular Formula
C36H38N3NaO4S
Molecular Weight
631.800000
Exact Mass
631.248072
SMILES
CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)[O-].[Na+]
InChI
InChI=1S/C36H39N3O4S.Na/c1-35(2,3)44-33-29-19-28(43-23-27-9-7-8-18-37-27)15-16-30(29)39(31(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)26-14-17-32(42-6)38-21-26;/h7-19,21H,20,22-23H2,1-6H3,(H,40,41);/q;+1/p-1
InChIKey
NJJMCCVPHCNMPB-UHFFFAOYSA-M
Synonyms
AM 103?

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
27
Fraction Csp3
0.31
Rotatable bonds
11
H-bond acceptors
8
Molar refractivity
173.94
TPSA
89.3

LogP / Solubility

WLOGP
3.95
MLOGP
3.53
XLogP3
3.95
Consensus LogP
3.81
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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