CAS RN: 1169483-24-2

AMG 853

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  • Product code: starshine_CAS1169483-24-2
  • Purity/Analytical Methods: >99.0%
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1169483-24-2 / 2-[4-[4-(tert-butylcarbamoyl)-2-[(2-chloro-4-cyclopropylphenyl)sulfonylamino]phenoxy]-5-chloro-2-fluorophenyl]acetic acid

VIDUPIPRANT | AMG 853 | AMG-853

Standard CAS: 1169483-24-2 Multi CAS: Yes

Basic Information

CAS
1169483-24-2
Multi CAS
Yes
Molecular Formula
C28H27Cl2FN2O6S
Molecular Weight
609.500000
Exact Mass
608.095091
SMILES
CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl
InChI
InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
InChIKey
PFWVGKROPKKEDW-UHFFFAOYSA-N
Synonyms
VIDUPIPRANT AMG 853 AMG-853 AMG853 61OTZ32XNC

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
150.72
TPSA
121.8

LogP / Solubility

WLOGP
6.76
MLOGP
6
XLogP3
6
Consensus LogP
6.25
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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