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

ID: ALA5288912

Chembl Id: CHEMBL5288912

Max Phase: Preclinical

Molecular Formula: C26H22O3

Molecular Weight: 382.46

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC#C)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C26H22O3/c1-3-16-28-24-12-8-20(9-13-24)18-22-6-5-7-23(26(22)27)19-21-10-14-25(15-11-21)29-17-4-2/h1-2,8-15,18-19H,5-7,16-17H2/b22-18+,23-19+

Standard InChI Key:  RGEAECCDOHHTAA-DPIBHUQISA-N

Alternative Forms

1. Parent:

   

   ALA5288912

   ---

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: 382.46

Molecular Weight (Monoisotopic): 382.1569

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.54

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