5-methylimidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5267394

Chembl Id: CHEMBL5267394

Max Phase: Preclinical

Molecular Formula: C11H9N3O

Molecular Weight: 199.21

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2cncn2c2ccccc21

Standard InChI:  InChI=1S/C11H9N3O/c1-13-8-4-2-3-5-9(8)14-7-12-6-10(14)11(13)15/h2-7H,1H3

Standard InChI Key:  DRDQDSHUTDDSSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267394

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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: 199.21

Molecular Weight (Monoisotopic): 199.0746

AlogP: 1.19

#Rotatable Bonds: ┄

Polar Surface Area: 39.30

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.67

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.55

Np Likeness Score: -0.87

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