5-((2-methylpyrimidin-5-yl)methyl)imidazo[1,5-a]quinoxalin-4(5H)-one

ID: ALA5283158

Chembl Id: CHEMBL5283158

Max Phase: Preclinical

Molecular Formula: C16H13N5O

Molecular Weight: 291.31

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2c(=O)c3cncn3c3ccccc32)cn1

Standard InChI:  InChI=1S/C16H13N5O/c1-11-18-6-12(7-19-11)9-20-13-4-2-3-5-14(13)21-10-17-8-15(21)16(20)22/h2-8,10H,9H2,1H3

Standard InChI Key:  OPOBFCRVBWVOQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283158

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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: 291.31

Molecular Weight (Monoisotopic): 291.1120

AlogP: 1.80

#Rotatable Bonds: 2

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.38

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.14

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