5-(pyridin-3-ylmethyl)imidazo[1,5-a]pyrido[2,3-e]pyrazin-4(5H)-one

ID: ALA5278670

Chembl Id: CHEMBL5278670

Max Phase: Preclinical

Molecular Formula: C15H11N5O

Molecular Weight: 277.29

Names and Identifiers

Canonical SMILES:  O=c1c2cncn2c2cccnc2n1Cc1cccnc1

Standard InChI:  InChI=1S/C15H11N5O/c21-15-13-8-17-10-20(13)12-4-2-6-18-14(12)19(15)9-11-3-1-5-16-7-11/h1-8,10H,9H2

Standard InChI Key:  UTBGZDLNSIQWAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278670

   ---

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: 277.29

Molecular Weight (Monoisotopic): 277.0964

AlogP: 1.49

#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: 4.81

CX LogP: 0.52

CX LogD: 0.52

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.34

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