ID: ALA4464197

Max Phase: Preclinical

Molecular Formula: C19H17N3O2

Molecular Weight: 319.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCc1cn(Cc2ccccc2)nn1

Standard InChI:  InChI=1S/C19H17N3O2/c23-19(12-11-16-7-3-1-4-8-16)24-15-18-14-22(21-20-18)13-17-9-5-2-6-10-17/h1-12,14H,13,15H2/b12-11+

Standard InChI Key:  CQERHGMJGKSYGA-VAWYXSNFSA-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: 319.36

Molecular Weight (Monoisotopic): 319.1321

AlogP: 3.08

#Rotatable Bonds: 6

Polar Surface Area: 57.01

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:

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.07

References

1. Rodrigues MP, Tomaz DC, Ângelo de Souza L, Onofre TS, Aquiles de Menezes W, Almeida-Silva J, Suarez-Fontes AM, Rogéria de Almeida M, Manoel da Silva A, Bressan GC, Vannier-Santos MA, Rangel Fietto JL, Teixeira RR..  (2019)  Synthesis of cinnamic acid derivatives and leishmanicidal activity against Leishmania braziliensis.,  183  [PMID:31542714] [10.1016/j.ejmech.2019.111688]

Source

Source(1):

• Scientific Literature