![CAS 431898-65-6 N-(6-CHLORO-9H-PYRIDO[3,4-B]INDOL-8-YL)-3-PYRIDINECARBOXAMIDE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/431898-65-6.gif)
CAS RN: 431898-65-6
N-(6-CHLORO-9H-PYRIDO[3,4-B]INDOL-8-YL)-3-PYRIDINECARBOXAMIDE DIHYDROCHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS431898-65-6
- Purity/Analytical Methods: >99.0%
431898-65-6 / N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)pyridine-3-carboxamide
Basic Information
CAS
431898-65-6
Multi CAS
Yes
Molecular Formula
C17H11CLN4O
Molecular Weight
322.700000
Exact Mass
322.062139
InChI
InChI=1S/C17H11ClN4O/c18-11-6-13-12-3-5-20-9-15(12)21-16(13)14(7-11)22-17(23)10-2-1-4-19-8-10/h1-9,21H,(H,22,23)
InChIKey
JZRMBDHPALEPDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.8
TPSA
70.67
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
2.7
Consensus LogP
3.42
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.84
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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