4-(5-Chloro-2-(2,4-dichlorophenoxy)phenoxy)butyl(E)-3-(3,4-bis((tert-butyldimethylsilyl)oxy)phenyl)prop-2-enoate

ID: ALA4168168

PubChem CID: 145952765

Max Phase: Preclinical

Molecular Formula: C34H31Cl3O6

Molecular Weight: 641.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)cc2)cc1OC

Standard InChI:  InChI=1S/C34H31Cl3O6/c1-39-31-15-7-23(20-33(31)40-2)6-14-29(38)24-8-12-27(13-9-24)41-18-4-3-5-19-42-34-22-26(36)11-17-32(34)43-30-16-10-25(35)21-28(30)37/h6-17,20-22H,3-5,18-19H2,1-2H3/b14-6+

Standard InChI Key:  KAJCVUOGJLPZNO-MKMNVTDBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4168168

   ---

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

Calculated Properties

Molecular Weight: 641.97

Molecular Weight (Monoisotopic): 640.1186

AlogP: 9.98

#Rotatable Bonds: 15

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.40

CX LogD: 9.40

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.43

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