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1-((3-(3,4-Dihydro-2H-benzo[b][1,4]oxazine-4-carbonyl)pyridin-4-yl)thio)cyclobutane-1-carboxylic acid ID: ALA5266247
Chembl Id: CHEMBL5266247
Max Phase: Preclinical
Molecular Formula: C19H18N2O4S
Molecular Weight: 370.43
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1cnccc1SC1(C(=O)O)CCC1)N1CCOc2ccccc21
Standard InChI: InChI=1S/C19H18N2O4S/c22-17(21-10-11-25-15-5-2-1-4-14(15)21)13-12-20-9-6-16(13)26-19(18(23)24)7-3-8-19/h1-2,4-6,9,12H,3,7-8,10-11H2,(H,23,24)
Standard InChI Key: UUYZSTYVEFEBTJ-UHFFFAOYSA-N
Associated Targets(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: 370.43Molecular Weight (Monoisotopic): 370.0987AlogP: 3.22#Rotatable Bonds: 4Polar Surface Area: 79.73Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.01CX Basic pKa: 3.88CX LogP: 1.56CX LogD: -1.11Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.89Np Likeness Score: -0.95
References 1. Zhang J, Dong Y, Gao S, Zhang X, Liao H, Shi X, Zhang Z, Zhao T, Liang R, Qi D, Wu T, Pang J, Liu X, Zhan P.. (2022) Design, synthesis and activity evaluation of novel lesinurad analogues containing thienopyrimidinone or pyridine substructure as human urate transporter 1 inhibitors., 244 [PMID:36219903 ] [10.1016/j.ejmech.2022.114816 ]