CAS RN: 486424-20-8

AZD-2858

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  • Product code: starshine_CAS486424-20-8
  • Purity/Analytical Methods: >99.0%
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486424-20-8 / 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

Standard CAS: 486424-20-8 Multi CAS: Yes

Basic Information

CAS
486424-20-8
Multi CAS
Yes
Molecular Formula
C21H23N7O3S
Molecular Weight
453.500000
Exact Mass
453.158309
InChI
InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
InChIKey
FHCSBLWRGCOVPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
120.33
TPSA
134.41

LogP / Solubility

WLOGP
1.31
MLOGP
1.18
XLogP3
0.7
Consensus LogP
1.06
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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