CAS RN: 1265229-25-1

Debio-1347

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  • Product code: starshine_CAS1265229-25-1
  • Purity/Analytical Methods: >99.0%
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1265229-25-1 / [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone

Standard CAS: 1265229-25-1 Multi CAS: No

Basic Information

CAS
1265229-25-1
Multi CAS
No
Molecular Formula
C20H16N6O
Molecular Weight
356.400000
Exact Mass
356.138559
SMILES
CC1=NC2=C(N1)C=C(C=C2)N3C(=C(C=N3)C(=O)C4=CC5=CC=CC=C5N4)N
InChI
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
InChIKey
BEMNJULZEQTDJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
23
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
104.1
TPSA
105.38

LogP / Solubility

WLOGP
3.35
MLOGP
2.97
XLogP3
3.9
Consensus LogP
3.41
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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