ID: ALA4578745

Max Phase: Preclinical

Molecular Formula: C17H11BrO4

Molecular Weight: 359.18

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(Br)cc1)Oc1ccc2c(c1)C(=O)OC2

Standard InChI:  InChI=1S/C17H11BrO4/c18-13-5-1-11(2-6-13)3-8-16(19)22-14-7-4-12-10-21-17(20)15(12)9-14/h1-9H,10H2/b8-3+

Standard InChI Key:  MGTTUEXHSMQMOZ-FPYGCLRLSA-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: 359.18

Molecular Weight (Monoisotopic): 357.9841

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.70

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 0.25

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