CAS RN: 913376-83-7
AMG 458
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6 package records5 with current stock3 grade groups
- Product code: starshine_CAS913376-83-7
- Purity/Analytical Methods: >99.0%
913376-83-7 / 1-(2-hydroxy-2-methylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
Basic Information
CAS
913376-83-7
Multi CAS
Yes
Molecular Formula
C30H29N5O5
Molecular Weight
539.600000
Exact Mass
539.216869
InChI
InChI=1S/C30H29N5O5/c1-19-27(29(37)35(20-8-6-5-7-9-20)34(19)18-30(2,3)38)28(36)33-26-13-11-22(17-32-26)40-25-14-15-31-24-16-21(39-4)10-12-23(24)25/h5-17,38H,18H2,1-4H3,(H,32,33,36)
InChIKey
GLBZSOQDAOLMGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
27
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
151.62
TPSA
120.5
LogP / Solubility
WLOGP
4.71
MLOGP
4.19
XLogP3
4
Consensus LogP
4.3
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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