CAS RN: 882663-88-9

AMG-47a

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  • Product code: starshine_CAS882663-88-9
  • Purity/Analytical Methods: >99.0%
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882663-88-9 / 4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

Standard CAS: 882663-88-9 Multi CAS: No

Basic Information

CAS
882663-88-9
Multi CAS
No
Molecular Formula
C29F3H28N5O2
Molecular Weight
535.600000
Exact Mass
535.219510
InChI
InChI=1S/C29H28F3N5O2/c1-19-5-6-21(27(38)35-24-4-2-3-23(17-24)29(30,31)32)16-25(19)20-7-8-26-22(15-20)18-34-28(36-26)33-9-10-37-11-13-39-14-12-37/h2-8,15-18H,9-14H2,1H3,(H,35,38)(H,33,34,36)
InChIKey
DVRSTRMZTAPMKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
144.86
TPSA
79.38

LogP / Solubility

WLOGP
5.62
MLOGP
4.99
XLogP3
5.2
Consensus LogP
5.27
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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