5-((1-methyl-1H-pyrazol-4-yl)methyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5283694

Chembl Id: CHEMBL5283694

Max Phase: Preclinical

Molecular Formula: C15H13N5O

Molecular Weight: 279.30

Names and Identifiers

Canonical SMILES:  Cn1cc(Cn2c(=O)c3cncn3c3ccccc32)cn1

Standard InChI:  InChI=1S/C15H13N5O/c1-18-8-11(6-17-18)9-19-12-4-2-3-5-13(12)20-10-16-7-14(20)15(19)21/h2-8,10H,9H2,1H3

Standard InChI Key:  XBJMMUWKPCJOBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283694

   ---

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: 279.30

Molecular Weight (Monoisotopic): 279.1120

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 57.12

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.13

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.85

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