CAS RN: 926037-48-1

Radotinib

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  • Product code: starshine_CAS926037-48-1
  • Purity/Analytical Methods: >99.0%
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926037-48-1 / 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

Standard CAS: 926037-48-1 Multi CAS: Yes

Basic Information

CAS
926037-48-1
Multi CAS
Yes
Molecular Formula
C27F3H21N8O
Molecular Weight
530.500000
Exact Mass
530.179042
InChI
InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
InChIKey
DUPWHXBITIZIKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
29
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
138.78
TPSA
110.51

LogP / Solubility

WLOGP
5.75
MLOGP
5.1
XLogP3
3.9
Consensus LogP
4.92
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
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)
-1.87

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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