ID: ALA4540733

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2

Molecular Weight: 381.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C21H20ClN3O2/c22-19-11-8-18(9-12-19)15-25-16-20(23-24-25)7-4-14-27-21(26)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+

Standard InChI Key:  FWDCXKYNERSZGY-JLHYYAGUSA-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: 381.86

Molecular Weight (Monoisotopic): 381.1244

AlogP: 4.17

#Rotatable Bonds: 8

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: 0.32

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.33

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