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

ID: ALA5276982

Chembl Id: CHEMBL5276982

Max Phase: Preclinical

Molecular Formula: C17H14N4O2

Molecular Weight: 306.33

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12

Standard InChI:  InChI=1S/C17H14N4O2/c1-23-13-4-5-14-15(7-13)20(10-12-3-2-6-18-8-12)17(22)16-9-19-11-21(14)16/h2-9,11H,10H2,1H3

Standard InChI Key:  LFKVDZOBBXOFEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276982

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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: 306.33

Molecular Weight (Monoisotopic): 306.1117

AlogP: 2.10

#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: 0.99

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.15

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