ID: ALA5083564

Max Phase: Preclinical

Molecular Formula: C24H17N3O3

Molecular Weight: 395.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1ccc2cc(-n3cc(C(O)c4ccccc4-c4ccccc4)nn3)ccc2o1

Standard InChI:  InChI=1S/C24H17N3O3/c28-23-13-10-17-14-18(11-12-22(17)30-23)27-15-21(25-26-27)24(29)20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15,24,29H

Standard InChI Key:  BAEZFYSVHAHVSG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 395.42

Molecular Weight (Monoisotopic): 395.1270

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 81.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.65

References

1. Almeida-Souza F, da Silva VD, Taniwaki NN, Hardoim DJ, Mendonça Filho AR, Moreira WFF, Buarque CD, Calabrese KDS, Abreu-Silva AL..  (2021)  Nitric Oxide Induction in Peritoneal Macrophages by a 1,2,3-Triazole Derivative Improves Its Efficacy upon Leishmania amazonensis In Vitro Infection.,  64  (17.0): [PMID:34427442] [10.1021/acs.jmedchem.1c00725]

Source

Source(1):

• Scientific Literature