(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

Alternative Forms

  1. Parent:

    ALA5190136

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Associated Targets(Human)

Huh7.5.1 (171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatovirus A (249 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 585.45Molecular Weight (Monoisotopic): 584.1158AlogP: 5.08#Rotatable Bonds: 10
Polar Surface Area: 96.84Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.57CX Basic pKa: 1.05CX LogP: 4.87CX LogD: 4.87
Aromatic 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]

Source