(E)-1-(4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)-3-(3-methoxy-4-((3-methylbut-2-en-1-yl)oxy)phenyl)prop-2-en-1-one

ID: ALA4547047

PubChem CID: 155552615

Max Phase: Preclinical

Molecular Formula: C32H40O5

Molecular Weight: 504.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C

Standard InChI:  InChI=1S/C32H40O5/c1-23(2)9-8-10-25(5)18-20-37-30-16-13-27(22-32(30)35-7)28(33)14-11-26-12-15-29(31(21-26)34-6)36-19-17-24(3)4/h9,11-18,21-22H,8,10,19-20H2,1-7H3/b14-11+,25-18+

Standard InChI Key:  DBSPPKSTAOJNQC-IDXNFREDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547047

   ---

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: 504.67

Molecular Weight (Monoisotopic): 504.2876

AlogP: 8.02

#Rotatable Bonds: 14

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: 0.74

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