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

ID: ALA5287391

Chembl Id: CHEMBL5287391

Max Phase: Preclinical

Molecular Formula: C17H14N4O2

Molecular Weight: 306.32

Names and Identifiers

Canonical SMILES:  O=c1c2c(CO)ncn2c2ccccc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C17H14N4O2/c22-10-13-16-17(23)20(9-12-4-3-7-18-8-12)14-5-1-2-6-15(14)21(16)11-19-13/h1-8,11,22H,9-10H2

Standard InChI Key:  QKQHTYCAQMXZTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287391

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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: 306.32

Molecular Weight (Monoisotopic): 306.1117

AlogP: 1.58

#Rotatable Bonds: 3

Polar Surface Area: 72.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 4.81

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.05

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