ID: ALA5281879

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Representations

Canonical SMILES:  Cc1ccncc1Cn1c(=O)c2cncn2c2ccccc21

Standard InChI:  InChI=1S/C17H14N4O/c1-12-6-7-18-8-13(12)10-20-14-4-2-3-5-15(14)21-11-19-9-16(21)17(20)22/h2-9,11H,10H2,1H3

Standard InChI Key:  TWLGAAXWYXTXLT-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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.61

CX LogP: 1.66

CX LogD: 1.65

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.10

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