2,6-bis(3-methoxy-4-(prop-2-yn-1-yloxy)benzylidene)cyclohexan-1-one

ID: ALA5277651

Chembl Id: CHEMBL5277651

Max Phase: Preclinical

Molecular Formula: C28H26O5

Molecular Weight: 442.51

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H26O5/c1-5-14-32-24-12-10-20(18-26(24)30-3)16-22-8-7-9-23(28(22)29)17-21-11-13-25(33-15-6-2)27(19-21)31-4/h1-2,10-13,16-19H,7-9,14-15H2,3-4H3/b22-16+,23-17+

Standard InChI Key:  XHJOCMBZNLRDAF-LKNRODPVSA-N

Alternative Forms

1. Parent:

   

   ALA5277651

   ---

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: 442.51

Molecular Weight (Monoisotopic): 442.1780

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.41

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