4-oxo-5-(pyridin-3-ylmethyl)-4,5-dihydroimidazo[1,5-a]quinoxaline-9-carbonitrile

ID: ALA5277009

Chembl Id: CHEMBL5277009

Max Phase: Preclinical

Molecular Formula: C17H11N5O

Molecular Weight: 301.31

Names and Identifiers

Canonical SMILES:  N#Cc1cccc2c1n1cncc1c(=O)n2Cc1cccnc1

Standard InChI:  InChI=1S/C17H11N5O/c18-7-13-4-1-5-14-16(13)22-11-20-9-15(22)17(23)21(14)10-12-3-2-6-19-8-12/h1-6,8-9,11H,10H2

Standard InChI Key:  NLXINISEACDUMD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277009

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 301.31

Molecular Weight (Monoisotopic): 301.0964

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 75.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.35

References

1. Károlyi BI, Potor A, Kapus GL, Fodor L, Bobok A, Krámos B, Magdó I, Bata I, Szabó G..  (2023)  Novel imidazo[1,5-a]quinoxaline derivatives: SAR, selectivity and modeling challenges en route to the identification of an α5-GABAA receptor NAM.,  80  [PMID:36549396] [10.1016/j.bmcl.2022.129107]

Source

Source(1):

• Scientific Literature