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

ID: ALA5284313

Chembl Id: CHEMBL5284313

Max Phase: Preclinical

Molecular Formula: C16H11BrN4O

Molecular Weight: 355.19

Names and Identifiers

Canonical SMILES:  O=c1c2cncn2c2ccc(Br)cc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C16H11BrN4O/c17-12-3-4-13-14(6-12)20(9-11-2-1-5-18-7-11)16(22)15-8-19-10-21(13)15/h1-8,10H,9H2

Standard InChI Key:  DXRFLGVWSRQJHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284313

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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: 355.19

Molecular Weight (Monoisotopic): 354.0116

AlogP: 2.86

#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: 1.91

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.30

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