ID: ALA4580071

Max Phase: Preclinical

Molecular Formula: C21H20BrN3O2

Molecular Weight: 426.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccccc2Br)nn1

Standard InChI:  InChI=1S/C21H20BrN3O2/c22-20-11-5-4-9-18(20)15-25-16-19(23-24-25)10-6-14-27-21(26)13-12-17-7-2-1-3-8-17/h1-5,7-9,11-13,16H,6,10,14-15H2/b13-12+

Standard InChI Key:  PTTWASJCCSUFNL-OUKQBFOZSA-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: 426.31

Molecular Weight (Monoisotopic): 425.0739

AlogP: 4.28

#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: 5.39

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -0.97

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