9-chloro-7-methoxy-5-((4-methylpyridin-3-yl)methyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5267056

Chembl Id: CHEMBL5267056

Max Phase: Preclinical

Molecular Formula: C18H15ClN4O2

Molecular Weight: 354.80

Names and Identifiers

Canonical SMILES:  COc1cc(Cl)c2c(c1)n(Cc1cnccc1C)c(=O)c1cncn12

Standard InChI:  InChI=1S/C18H15ClN4O2/c1-11-3-4-20-7-12(11)9-22-15-6-13(25-2)5-14(19)17(15)23-10-21-8-16(23)18(22)24/h3-8,10H,9H2,1-2H3

Standard InChI Key:  JAFQLIBAKORRJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267056

   ---

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: 354.80

Molecular Weight (Monoisotopic): 354.0884

AlogP: 3.06

#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: 5.61

CX LogP: 2.11

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.95

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