ID: ALA4176418

Max Phase: Preclinical

Molecular Formula: C32H27Cl3O6

Molecular Weight: 613.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)cc2)cc1OC

Standard InChI:  InChI=1S/C32H27Cl3O6/c1-37-29-13-5-21(18-31(29)38-2)4-12-27(36)22-6-10-25(11-7-22)39-16-3-17-40-32-20-24(34)9-15-30(32)41-28-14-8-23(33)19-26(28)35/h4-15,18-20H,3,16-17H2,1-2H3/b12-4+

Standard InChI Key:  IBOFYKFKFIGPEH-UUILKARUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 613.92

Molecular Weight (Monoisotopic): 612.0873

AlogP: 9.20

#Rotatable Bonds: 13

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.43

CX LogD: 8.43

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.09

Np Likeness Score: -0.48

References

1. Otero E, García E, Palacios G, Yepes LM, Carda M, Agut R, Vélez ID, Cardona WI, Robledo SM..  (2017)  Triclosan-caffeic acid hybrids: Synthesis, leishmanicidal, trypanocidal and cytotoxic activities.,  141  [PMID:29028533] [10.1016/j.ejmech.2017.09.064]

2. de Mello MVP, Abrahim-Vieira BA, Domingos TFS, de Jesus JB, de Sousa ACC, Rodrigues CR, Souza AMT..  (2018)  A comprehensive review of chalcone derivatives as antileishmanial agents.,  150  [PMID:29602038] [10.1016/j.ejmech.2018.03.047]

Source

Source(1):

• Scientific Literature