(E)-1-(3,5-Dibromo-2-hydroxyphenyl)-3-(4-diethylaminophenyl)prop-2-en-1-one

ID: ALA1765520

Chembl Id: CHEMBL1765520

PubChem CID: 52920861

Max Phase: Preclinical

Molecular Formula: C19H19Br2NO2

Molecular Weight: 453.17

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1

Standard InChI:  InChI=1S/C19H19Br2NO2/c1-3-22(4-2)15-8-5-13(6-9-15)7-10-18(23)16-11-14(20)12-17(21)19(16)24/h5-12,24H,3-4H2,1-2H3/b10-7+

Standard InChI Key:  XQIBVSDHENUNGA-JXMROGBWSA-N

Associated Targets(Human)

H69AR (106 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H69 (709 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPMI-8226 (44974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-937/GTB (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHN (49357 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Tubulin (1327 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: 453.17Molecular Weight (Monoisotopic): 450.9783AlogP: 5.66#Rotatable Bonds: 6
Polar Surface Area: 40.54Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.19CX Basic pKa: 5.80CX LogP: 5.86CX LogD: 4.91
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.45Np Likeness Score: -0.44

References

1. Dyrager C, Wickström M, Fridén-Saxin M, Friberg A, Dahlén K, Wallén EA, Gullbo J, Grøtli M, Luthman K..  (2011)  Inhibitors and promoters of tubulin polymerization: synthesis and biological evaluation of chalcones and related dienones as potential anticancer agents.,  19  (8): [PMID:21459004] [10.1016/j.bmc.2011.03.005]

Source