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ID: ALA253897
Max Phase: Preclinical
Molecular Formula: C16H13BrO2
Molecular Weight: 317.18
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C16H13BrO2/c1-19-15-4-2-3-12(11-15)5-10-16(18)13-6-8-14(17)9-7-13/h2-11H,1H3/b10-5+
Standard InChI Key: GFECHTODZQBLOA-BJMVGYQFSA-N
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
Properties Molecular Weight: 317.18Molecular Weight (Monoisotopic): 316.0099AlogP: 4.35#Rotatable Bonds: 4Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.50CX LogD: 4.50Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.62Np Likeness Score: -0.40
References 1. Nowakowska Z.. (2007) A review of anti-infective and anti-inflammatory chalcones., 42 (2): [PMID:17112640 ] [10.1016/j.ejmech.2006.09.019 ] 2. Hsieh CT, Hsieh TJ, El-Shazly M, Chuang DW, Tsai YH, Yen CT, Wu SF, Wu YC, Chang FR.. (2012) Synthesis of chalcone derivatives as potential anti-diabetic agents., 22 (12): [PMID:22608392 ] [10.1016/j.bmcl.2012.04.108 ] 3. Tran TD, Do TH, Tran NC, Ngo TD, Huynh TN, Tran CD, Thai KM.. (2012) Synthesis and anti Methicillin resistant Staphylococcus aureus activity of substituted chalcones alone and in combination with non-beta-lactam antibiotics., 22 (14): [PMID:22727643 ] [10.1016/j.bmcl.2012.05.112 ]
