ID: ALA5081702

Max Phase: Preclinical

Molecular Formula: C23H19N3O2

Molecular Weight: 369.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1ccc(-n2cc(C(O)c3ccccc3-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C23H19N3O2/c1-16(27)17-11-13-19(14-12-17)26-15-22(24-25-26)23(28)21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-15,23,28H,1H3

Standard InChI Key:  SHGZXNJWYBDMQS-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: 369.42

Molecular Weight (Monoisotopic): 369.1477

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.92

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