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(E)-1-(3-Bromo-5-chloro-2-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one ID: ALA1765523
Chembl Id: CHEMBL1765523
PubChem CID: 12652310
Max Phase: Preclinical
Molecular Formula: C13H8BrClO2S
Molecular Weight: 343.63
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(/C=C/c1cccs1)c1cc(Cl)cc(Br)c1O
Standard InChI: InChI=1S/C13H8BrClO2S/c14-11-7-8(15)6-10(13(11)17)12(16)4-3-9-2-1-5-18-9/h1-7,17H/b4-3+
Standard InChI Key: YCFGHEZMBYKRJF-ONEGZZNKSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 343.63Molecular Weight (Monoisotopic): 341.9117AlogP: 4.77#Rotatable Bonds: 3Polar Surface Area: 37.30Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.34CX Basic pKa: ┄CX LogP: 5.52CX LogD: 3.75Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.64Np Likeness Score: -1.28
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 ]