(E)-3-(3,4,5-Trimethoxyphenyl)-1-{3-[(E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]phenyl}-2-propen-1-one

ID: ALA3233504

Chembl Id: CHEMBL3233504

PubChem CID: 90655526

Max Phase: Preclinical

Molecular Formula: C30H30O8

Molecular Weight: 518.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H30O8/c1-33-25-14-19(15-26(34-2)29(25)37-5)10-12-23(31)21-8-7-9-22(18-21)24(32)13-11-20-16-27(35-3)30(38-6)28(17-20)36-4/h7-18H,1-6H3/b12-10+,13-11+

Standard InChI Key:  KPXHIHRSEPTTMN-DCIPZJNNSA-N

Associated Targets(Human)

ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WRL68 (207 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 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: 518.56Molecular Weight (Monoisotopic): 518.1941AlogP: 5.53#Rotatable Bonds: 12
Polar Surface Area: 89.52Molecular Species: NEUTRALHBA: 8HBD: 0
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 4.86CX LogD: 4.86
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.23Np Likeness Score: 0.04

References

1. Parveen Z, Brunhofer G, Jabeen I, Erker T, Chiba P, Ecker GF..  (2014)  Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein.,  22  (7): [PMID:24613626] [10.1016/j.bmc.2014.02.005]
2. Khwaja S, Fatima K, Hasanain M, Behera C, Kour A, Singh A, Luqman S, Sarkar J, Chanda D, Shanker K, Gupta AK, Mondhe DM, Negi AS..  (2018)  Antiproliferative efficacy of curcumin mimics through microtubule destabilization.,  151  [PMID:29605808] [10.1016/j.ejmech.2018.03.063]

Source