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

ID: ALA4165806

PubChem CID: 145954703

Max Phase: Preclinical

Molecular Formula: C33H29Cl3O6

Molecular Weight: 627.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCCOc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)cc2)cc1OC

Standard InChI:  InChI=1S/C33H29Cl3O6/c1-38-30-14-6-22(19-32(30)39-2)5-13-28(37)23-7-11-26(12-8-23)40-17-3-4-18-41-33-21-25(35)10-16-31(33)42-29-15-9-24(34)20-27(29)36/h5-16,19-21H,3-4,17-18H2,1-2H3/b13-5+

Standard InChI Key:  SBMSGHPSBSCDOX-WLRTZDKTSA-N

Molfile:  

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  1  2  2  0
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  4 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4165806

   ---

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: 627.95

Molecular Weight (Monoisotopic): 626.1030

AlogP: 9.59

#Rotatable Bonds: 14

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: 8.95

CX LogD: 8.95

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.47

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