CAS RN: 1005775-56-3

TC ASK 10

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  • Product code: starshine_CAS1005775-56-3
  • Purity/Analytical Methods: >99.0%
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1005775-56-3 / 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;dihydrochloride

TC ASK 10 | ASK1 Inhibitor 10 | TCASK10

Standard CAS: 1005775-56-3 Multi CAS: Yes

Basic Information

CAS
1005775-56-3
Multi CAS
Yes
Molecular Formula
C21H23Cl2N5O
Molecular Weight
432.300000
Exact Mass
431.127966
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CN3C=C(C=CC3=N2)N4C=CN=C4.Cl.Cl
InChI
InChI=1S/C21H21N5O.2ClH/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25;;/h4-14H,1-3H3,(H,24,27);2*1H
InChIKey
IKKLFEDUYFZNBO-UHFFFAOYSA-N
Synonyms
TC ASK 10 ASK1 Inhibitor 10 TCASK10 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;dihydrochloride ASK1-IN-10

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
119.91
TPSA
64.22

LogP / Solubility

WLOGP
4.91
MLOGP
4.35
XLogP3
4.91
Consensus LogP
4.72
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

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

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