ID: ALA5291059

Max Phase: Preclinical

Molecular Formula: C10H7N3O

Molecular Weight: 185.19

Representations

Canonical SMILES:  O=c1[nH]c2ccccc2n2cncc12

Standard InChI:  InChI=1S/C10H7N3O/c14-10-9-5-11-6-13(9)8-4-2-1-3-7(8)12-10/h1-6H,(H,12,14)

Standard InChI Key:  JYZUDVSNYNWXHM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 185.19

Molecular Weight (Monoisotopic): 185.0589

AlogP: 1.18

#Rotatable Bonds: 0

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.69

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -0.88

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