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(E)-5,7,3',4',5'-Pentamethoxyflavan-7-oxy-N'-(4-bromobenzylidene)acetohydrazide ID: ALA5190136
Chembl Id: CHEMBL5190136
PubChem CID: 168283970
Max Phase: Preclinical
Molecular Formula: C28H29BrN2O7
Molecular Weight: 585.45
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Br)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
Standard InChI: InChI=1S/C28H29BrN2O7/c1-33-23-13-20(37-16-27(32)31-30-15-17-5-7-19(29)8-6-17)14-24-21(23)9-10-22(38-24)18-11-25(34-2)28(36-4)26(12-18)35-3/h5-8,11-15,22H,9-10,16H2,1-4H3,(H,31,32)/b30-15+
Standard InChI Key: QTQXDUWPGKBRCJ-FJEPWZHXSA-N
Associated Targets(Human) Associated Targets(non-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: 585.45Molecular Weight (Monoisotopic): 584.1158AlogP: 5.08#Rotatable Bonds: 10Polar Surface Area: 96.84Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.57CX Basic pKa: 1.05CX LogP: 4.87CX LogD: 4.87Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.26Np Likeness Score: -0.20
References 1. Shi S, Zheng X, Suzuki R, Li Z, Shiota T, Wang J, Hirai-Yuki A, Liu Q, Muramatsu M, Song SJ.. (2022) Novel flavonoid hybrids as potent antiviral agents against hepatitis A: Design, synthesis and biological evaluation., 238 [PMID:35597006 ] [10.1016/j.ejmech.2022.114452 ]