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5-[[2-(2-chlorophenoxy)-5-hydroxy-phenyl]methyl]isoxazol-3-ol ID: ALA5207563
Chembl Id: CHEMBL5207563
PubChem CID: 168297936
Max Phase: Preclinical
Molecular Formula: C16H12ClNO4
Molecular Weight: 317.73
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccc(Oc2ccccc2Cl)c(Cc2cc(O)no2)c1
Standard InChI: InChI=1S/C16H12ClNO4/c17-13-3-1-2-4-15(13)21-14-6-5-11(19)7-10(14)8-12-9-16(20)18-22-12/h1-7,9,19H,8H2,(H,18,20)
Standard InChI Key: YENZLOICJNDRKG-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 317.73Molecular Weight (Monoisotopic): 317.0455AlogP: 4.12#Rotatable Bonds: 4Polar Surface Area: 75.72Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.21CX Basic pKa: ┄CX LogP: 4.29CX LogD: 2.42Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.76Np Likeness Score: -0.41
References 1. Tian Y, Shehata MA, Gauger SJ, Ng CKL, Solbak S, Thiesen L, Bruus-Jensen J, Krall J, Bundgaard C, Gibson KM, Wellendorph P, Frølund B.. (2022) Discovery and Optimization of 5-Hydroxy-Diclofenac toward a New Class of Ligands with Nanomolar Affinity for the CaMKIIα Hub Domain., 65 (9.0): [PMID:35500061 ] [10.1021/acs.jmedchem.1c02177 ]