ID: ALA4589381

Max Phase: Preclinical

Molecular Formula: C19H14Cl3N3O2

Molecular Weight: 422.70

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCc1cn(Cc2c(Cl)cc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C19H14Cl3N3O2/c20-14-8-17(21)16(18(22)9-14)11-25-10-15(23-24-25)12-27-19(26)7-6-13-4-2-1-3-5-13/h1-10H,11-12H2/b7-6+

Standard InChI Key:  IKEXIXMVBFWSRQ-VOTSOKGWSA-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: 422.70

Molecular Weight (Monoisotopic): 421.0152

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.13

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