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2,6-bis(3,4-dimethoxybenzylidene)-4-methylcyclohexan-1-one ID: ALA5271995
Chembl Id: CHEMBL5271995
Max Phase: Preclinical
Molecular Formula: C25H28O5
Molecular Weight: 408.49
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C25H28O5/c1-16-10-19(12-17-6-8-21(27-2)23(14-17)29-4)25(26)20(11-16)13-18-7-9-22(28-3)24(15-18)30-5/h6-9,12-16H,10-11H2,1-5H3/b19-12+,20-13+
Standard InChI Key: ROLCMYQRKXGMSQ-KVOOEGMKSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 408.49Molecular Weight (Monoisotopic): 408.1937AlogP: 5.19#Rotatable Bonds: 6Polar Surface Area: 53.99Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: CX LogP: 5.25CX LogD: 5.25Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: 0.03
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 ]
