Zingerone-2

ID: ALA4064692

Chembl Id: CHEMBL4064692

PubChem CID: 137635816

Max Phase: Preclinical

Molecular Formula: C26H25NO3

Molecular Weight: 399.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCn1c2ccccc2c2cc(/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc21

Standard InChI:  InChI=1S/C26H25NO3/c1-3-27-23-7-5-4-6-21(23)22-16-18(10-14-24(22)27)8-12-20(28)13-9-19-11-15-25(29)26(17-19)30-2/h4-8,10-12,14-17,29H,3,9,13H2,1-2H3/b12-8+

Standard InChI Key:  JLXZQBIREIFQJL-XYOKQWHBSA-N

Alternative Forms

  1. Parent:

    ALA4064692

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Associated Targets(Human)

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFKBIA Tchem NF-kappaB inhibitor alpha (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNU-182 (48 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD2 Tbio Mothers against decapentaplegic homolog 2 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JUN Tchem Proto-oncogene c-JUN (434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 399.49Molecular Weight (Monoisotopic): 399.1834AlogP: 5.74#Rotatable Bonds: 7
Polar Surface Area: 51.46Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.95CX Basic pKa: CX LogP: 5.98CX LogD: 5.98
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.40Np Likeness Score: 0.34

References

1. Kim YJ, Jeon Y, Kim T, Lim WC, Ham J, Park YN, Kim TJ, Ko H..  (2017)  Combined treatment with zingerone and its novel derivative synergistically inhibits TGF-β1 induced epithelial-mesenchymal transition, migration and invasion of human hepatocellular carcinoma cells.,  27  (4): [PMID:28110870] [10.1016/j.bmcl.2016.12.042]

Source