1-(4-(2-ethoxypropoxy)-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

ID: ALA5282911

Chembl Id: CHEMBL5282911

Max Phase: Preclinical

Molecular Formula: C27H34O8

Molecular Weight: 486.56

Names and Identifiers

Canonical SMILES:  CCOC(C)COc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C27H34O8/c1-8-34-18(2)17-35-27-24(31-5)15-20(16-25(27)32-6)10-12-21(28)11-9-19-13-22(29-3)26(33-7)23(14-19)30-4/h9-16,18H,8,17H2,1-7H3/b11-9+,12-10+

Standard InChI Key:  BFXIDPDMKHLOGM-WGDLNXRISA-N

Alternative Forms

1. Parent:

   

   ALA5282911

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.56

Molecular Weight (Monoisotopic): 486.2254

AlogP: 4.83

#Rotatable Bonds: 14

Polar Surface Area: 81.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: 0.23

References

1. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature