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CAS 1206880-66-1 AM-679 molecular structure lightbox
CAS RN: 1206880-66-1

AM-679

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  • Product code: starshine_CAS1206880-66-1
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1206880-66-1 / 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

65KJ8P7M9D | CHEMBL595092 | (S)-3-(5-((1-acetylindolin-2-yl)methoxy)-3-(tert-butylthio)-1-(4-(5-methoxypyrimidin-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid

Standard CAS: 1206880-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1206880-66-1
Multi CAS
Yes
Molecular Formula
C40H44N4O5S
Molecular Weight
692.900000
Exact Mass
692.303242
SMILES
CC(=O)N1[C@@H](CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)OC
InChI
InChI=1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)/t29-/m0/s1
InChIKey
VYXWHVDEWWHDLH-LJAQVGFWSA-N
Synonyms
65KJ8P7M9D CHEMBL595092 (S)-3-(5-((1-acetylindolin-2-yl)methoxy)-3-(tert-butylthio)-1-(4-(5-methoxypyrimidin-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid UNII-65KJ8P7M9D

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
27
Fraction Csp3
0.35
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
198.38
TPSA
106.78

LogP / Solubility

WLOGP
8.06
MLOGP
7.15
XLogP3
6.9
Consensus LogP
7.37
Log S (ESOL)
-8.88
Class (ESOL)
Insoluble
Log S (Ali)
-11.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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