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2-(8-chloro-3-hydroxy-2-(4-isopropylphenyl)-4-oxo-4H-chromen-6-yl)acetic acid ID: ALA2011793
Chembl Id: CHEMBL2011793
PubChem CID: 4131996
Max Phase: Preclinical
Molecular Formula: C20H17ClO5
Molecular Weight: 372.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1ccc(-c2oc3c(Cl)cc(CC(=O)O)cc3c(=O)c2O)cc1
Standard InChI: InChI=1S/C20H17ClO5/c1-10(2)12-3-5-13(6-4-12)19-18(25)17(24)14-7-11(9-16(22)23)8-15(21)20(14)26-19/h3-8,10,25H,9H2,1-2H3,(H,22,23)
Standard InChI Key: LXXXMEHTZLWKMI-UHFFFAOYSA-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
Calculated Properties Molecular Weight: 372.80Molecular Weight (Monoisotopic): 372.0765AlogP: 4.57#Rotatable Bonds: 4Polar Surface Area: 87.74Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.23CX Basic pKa: ┄CX LogP: 4.21CX LogD: 0.76Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: 0.27
References 1. Yuan CH, Filippova M, Tungteakkhun SS, Duerksen-Hughes PJ, Krstenansky JL.. (2012) Small molecule inhibitors of the HPV16-E6 interaction with caspase 8., 22 (5): [PMID:22300659 ] [10.1016/j.bmcl.2011.12.145 ]