2,6-bis(4-ethoxy-3-methoxybenzylidene)cyclohexan-1-one

ID: ALA5282111

Chembl Id: CHEMBL5282111

Max Phase: Preclinical

Molecular Formula: C26H30O5

Molecular Weight: 422.52

Names and Identifiers

Canonical SMILES:  CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC)c(OC)c3)C2=O)cc1OC

Standard InChI:  InChI=1S/C26H30O5/c1-5-30-22-12-10-18(16-24(22)28-3)14-20-8-7-9-21(26(20)27)15-19-11-13-23(31-6-2)25(17-19)29-4/h10-17H,5-9H2,1-4H3/b20-14+,21-15+

Standard InChI Key:  QLYFCZTWXFKCPM-OZNQKUEASA-N

Alternative Forms

1. Parent:

   

   ALA5282111

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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: 422.52

Molecular Weight (Monoisotopic): 422.2093

AlogP: 5.72

#Rotatable Bonds: 8

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: 5.68

CX LogD: 5.68

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.29

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