3-methyl-5-(pyridin-2-ylmethyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5285179

Chembl Id: CHEMBL5285179

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Names and Identifiers

Canonical SMILES:  Cc1ncn2c1c(=O)n(Cc1ccccn1)c1ccccc12

Standard InChI:  InChI=1S/C17H14N4O/c1-12-16-17(22)20(10-13-6-4-5-9-18-13)14-7-2-3-8-15(14)21(16)11-19-12/h2-9,11H,10H2,1H3

Standard InChI Key:  FVYRQIQXAYUADB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285179

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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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.12

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.45

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