9-chloro-7-methoxy-5-(pyridin-3-ylmethyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5276966

Chembl Id: CHEMBL5276966

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O2

Molecular Weight: 340.77

Names and Identifiers

Canonical SMILES:  COc1cc(Cl)c2c(c1)n(Cc1cccnc1)c(=O)c1cncn12

Standard InChI:  InChI=1S/C17H13ClN4O2/c1-24-12-5-13(18)16-14(6-12)21(9-11-3-2-4-19-7-11)17(23)15-8-20-10-22(15)16/h2-8,10H,9H2,1H3

Standard InChI Key:  GDSKAAMFSMUYMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276966

   ---

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: 340.77

Molecular Weight (Monoisotopic): 340.0727

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 61.42

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: 1.59

CX LogD: 1.59

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.10

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