5-((4-oxoimidazo[1,5-a]quinoxalin-5(4H)-yl)methyl)picolinonitrile

ID: ALA5278602

Chembl Id: CHEMBL5278602

Max Phase: Preclinical

Molecular Formula: C17H11N5O

Molecular Weight: 301.31

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Cn2c(=O)c3cncn3c3ccccc32)cn1

Standard InChI:  InChI=1S/C17H11N5O/c18-7-13-6-5-12(8-20-13)10-21-14-3-1-2-4-15(14)22-11-19-9-16(22)17(21)23/h1-6,8-9,11H,10H2

Standard InChI Key:  LILVCGOOXNATQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278602

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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: 301.31

Molecular Weight (Monoisotopic): 301.0964

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 75.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.71

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.33

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