5-(pyridin-3-ylmethyl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5278436

Chembl Id: CHEMBL5278436

Max Phase: Preclinical

Molecular Formula: C17H11F3N4O2

Molecular Weight: 360.30

Names and Identifiers

Canonical SMILES:  O=c1c2cncn2c2cc(OC(F)(F)F)ccc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C17H11F3N4O2/c18-17(19,20)26-12-3-4-13-14(6-12)24-10-22-8-15(24)16(25)23(13)9-11-2-1-5-21-7-11/h1-8,10H,9H2

Standard InChI Key:  GXWRFGZBDDWUAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278436

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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: 360.30

Molecular Weight (Monoisotopic): 360.0834

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 61.42

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.81

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.27

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