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

ID: ALA1765522

Chembl Id: CHEMBL1765522

PubChem CID: 6159134

Max Phase: Preclinical

Molecular Formula: C16H12BrClO3

Molecular Weight: 367.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1

Standard InChI:  InChI=1S/C16H12BrClO3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(18)9-14(17)16(13)20/h2-9,20H,1H3/b7-4+

Standard InChI Key:  HRQZDRHJMSZPNM-QPJJXVBHSA-N

Alternative Forms

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: 367.63Molecular Weight (Monoisotopic): 365.9658AlogP: 4.71#Rotatable Bonds: 4
Polar Surface Area: 46.53Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 5.34CX Basic pKa: CX LogP: 5.45CX LogD: 3.68
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.63Np Likeness Score: -0.18

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