ID: ALA4538623

Max Phase: Preclinical

Molecular Formula: C21H19F2N3O2

Molecular Weight: 383.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(F)c(F)c2)nn1

Standard InChI:  InChI=1S/C21H19F2N3O2/c22-19-10-8-17(13-20(19)23)14-26-15-18(24-25-26)7-4-12-28-21(27)11-9-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2/b11-9+

Standard InChI Key:  CDLCPCOGTWIUIX-PKNBQFBNSA-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: 383.40

Molecular Weight (Monoisotopic): 383.1445

AlogP: 3.79

#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: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -1.43

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