7-(tert-butyl)-5-(pyridin-3-ylmethyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5281265

Chembl Id: CHEMBL5281265

Max Phase: Preclinical

Molecular Formula: C20H20N4O

Molecular Weight: 332.41

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12

Standard InChI:  InChI=1S/C20H20N4O/c1-20(2,3)15-6-7-16-17(9-15)23(12-14-5-4-8-21-10-14)19(25)18-11-22-13-24(16)18/h4-11,13H,12H2,1-3H3

Standard InChI Key:  HRCUSGLGVAUZHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281265

   ---

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: 332.41

Molecular Weight (Monoisotopic): 332.1637

AlogP: 3.39

#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: 4.81

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.29

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