ID: ALA5094200

Max Phase: Preclinical

Molecular Formula: C22H18N4O3

Molecular Weight: 386.41

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccc(-n2cc(C(O)c3cccnc3-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C22H18N4O3/c1-29-22(28)16-9-11-17(12-10-16)26-14-19(24-25-26)21(27)18-8-5-13-23-20(18)15-6-3-2-4-7-15/h2-14,21,27H,1H3

Standard InChI Key:  NSUZVUPJVPMMPL-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: 386.41

Molecular Weight (Monoisotopic): 386.1379

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.73

CX Basic pKa: 4.14

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.03

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