(E)-3-(3,4-Dimethoxyphenyl)-1-(4-((3,7-dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)prop-2-en-1-one

ID: ALA4575684

PubChem CID: 155564244

Max Phase: Preclinical

Molecular Formula: C28H34O5

Molecular Weight: 450.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C28H34O5/c1-20(2)8-7-9-21(3)16-17-33-26-15-12-23(19-28(26)32-6)24(29)13-10-22-11-14-25(30-4)27(18-22)31-5/h8,10-16,18-19H,7,9,17H2,1-6H3/b13-10+,21-16+

Standard InChI Key:  ZUGUTMMLZYTOTJ-UPPKGELVSA-N

Molfile:  

 
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575684

   ---

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

Calculated Properties

Molecular Weight: 450.58

Molecular Weight (Monoisotopic): 450.2406

AlogP: 6.68

#Rotatable Bonds: 12

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.77

References

1. Espinoza-Hicks JC, Chacón-Vargas KF, Hernández-Rivera JL, Nogueda-Torres B, Tamariz J, Sánchez-Torres LE, Camacho-Dávila A..  (2019)  Novel prenyloxy chalcones as potential leishmanicidal and trypanocidal agents: Design, synthesis and evaluation.,  167  [PMID:30784876] [10.1016/j.ejmech.2019.02.028]

Source

Source(1):

• Scientific Literature