(E)-1-(3-Bromo-5-chloro-2-hydroxyphenyl)-3-(4-(trifluoromethyl)phenyl)prop-2-en-1-one

ID: ALA1765521

Chembl Id: CHEMBL1765521

PubChem CID: 16083460

Max Phase: Preclinical

Molecular Formula: C16H9BrClF3O2

Molecular Weight: 405.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Br)c1O

Standard InChI:  InChI=1S/C16H9BrClF3O2/c17-13-8-11(18)7-12(15(13)23)14(22)6-3-9-1-4-10(5-2-9)16(19,20)21/h1-8,23H/b6-3+

Standard InChI Key:  VZQIONPQLPDDIX-ZZXKWVIFSA-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: 405.60Molecular Weight (Monoisotopic): 403.9427AlogP: 5.72#Rotatable Bonds: 3
Polar Surface Area: 37.30Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.34CX Basic pKa: CX LogP: 6.49CX LogD: 4.72
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.52Np Likeness Score: -0.55

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