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1-acetyl-3,5-bis(3,4,5-trimethoxybenzylidene)piperidin-4-one ID: ALA5277485
Chembl Id: CHEMBL5277485
Max Phase: Preclinical
Molecular Formula: C27H31NO8
Molecular Weight: 497.54
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C2\CN(C(C)=O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C27H31NO8/c1-16(29)28-14-19(8-17-10-21(31-2)26(35-6)22(11-17)32-3)25(30)20(15-28)9-18-12-23(33-4)27(36-7)24(13-18)34-5/h8-13H,14-15H2,1-7H3/b19-8+,20-9+
Standard InChI Key: OMVNRNRAMPITCT-PQEHHWQQSA-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: 497.54Molecular Weight (Monoisotopic): 497.2050AlogP: 3.64#Rotatable Bonds: 8Polar Surface Area: 92.76Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.56CX LogD: 2.56Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.51Np Likeness Score: -0.05
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 ]
