ID: ALA4463061

Max Phase: Preclinical

Molecular Formula: C19H15F2N3O2

Molecular Weight: 355.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCc1cn(Cc2ccc(F)c(F)c2)nn1

Standard InChI:  InChI=1S/C19H15F2N3O2/c20-17-8-6-15(10-18(17)21)11-24-12-16(22-23-24)13-26-19(25)9-7-14-4-2-1-3-5-14/h1-10,12H,11,13H2/b9-7+

Standard InChI Key:  TXFARQPKOGAUMN-VQHVLOKHSA-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: 355.34

Molecular Weight (Monoisotopic): 355.1132

AlogP: 3.36

#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: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.67

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