ID: ALA5208266

Max Phase: Preclinical

Molecular Formula: C15H13N3O

Molecular Weight: 251.29

Representations

Canonical SMILES:  COc1ccc(-c2nc(N)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C15H13N3O/c1-19-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)

Standard InChI Key:  ZYHTXQWTMFGCED-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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 2.89

#Rotatable Bonds: 2

Polar Surface Area: 61.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.79

References

1. Bolteau R, Duroux R, Laversin A, Vreulz B, Shiriaeva A, Stauch B, Han GW, Cherezov V, Renault N, Barczyk A, Ravez S, Coevoet M, Melnyk P, Liberelle M, Yous S..  (2022)  High ligand efficiency quinazoline compounds as novel A_2A adenosine receptor antagonists.,  241  [PMID:35933788] [10.1016/j.ejmech.2022.114620]

Source

Source(1):

• Scientific Literature