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

ID: ALA5274722

Chembl Id: CHEMBL5274722

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Names and Identifiers

Canonical SMILES:  CCn1c(=O)c2cncn2c2ccccc21

Standard InChI:  InChI=1S/C12H11N3O/c1-2-14-9-5-3-4-6-10(9)15-8-13-7-11(15)12(14)16/h3-8H,2H2,1H3

Standard InChI Key:  KUJCGEDCOWHSGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274722

   ---

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: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 1.67

#Rotatable Bonds: 1

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: 1.00

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: -1.22

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