CAS RN: 937263-43-9

Irbinitinib

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  • Product code: starshine_CAS937263-43-9
  • Purity/Analytical Methods: >99.0%
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937263-43-9 / 6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine

Standard CAS: 937263-43-9 Multi CAS: No

Basic Information

CAS
937263-43-9
Multi CAS
No
Molecular Formula
C26H24N8O2
Molecular Weight
480.500000
Exact Mass
480.202222
InChI
InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)
InChIKey
SDEAXTCZPQIFQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
25
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
2
Molar refractivity
138.15
TPSA
110.85

LogP / Solubility

WLOGP
5.09
MLOGP
4.52
XLogP3
4
Consensus LogP
4.54
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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