(E)-3-(4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ID: ALA4536826

PubChem CID: 155548162

Max Phase: Preclinical

Molecular Formula: C29H36O6

Molecular Weight: 480.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C29H36O6/c1-20(2)9-8-10-21(3)15-16-35-25-14-12-22(17-26(25)31-4)11-13-24(30)23-18-27(32-5)29(34-7)28(19-23)33-6/h9,11-15,17-19H,8,10,16H2,1-7H3/b13-11+,21-15+

Standard InChI Key:  VLXPYAWVJCPHJV-DTXJCZLISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536826

   ---

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: 480.60

Molecular Weight (Monoisotopic): 480.2512

AlogP: 6.69

#Rotatable Bonds: 13

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: 0.84

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