ID: ALA4529540

Max Phase: Preclinical

Molecular Formula: C20H18O7

Molecular Weight: 370.36

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H18O7/c1-23-16-8-12(9-17(24-2)19(16)25-3)4-7-18(21)27-14-6-5-13-11-26-20(22)15(13)10-14/h4-10H,11H2,1-3H3/b7-4+

Standard InChI Key:  RHXMEHQEJVDLQY-QPJJXVBHSA-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: 370.36

Molecular Weight (Monoisotopic): 370.1053

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 80.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.70

CX Basic pKa:

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 0.48

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