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1-((3-(1,2,3,4-Tetrahydroisoquinoline-2-carbonyl)pyridin-4-yl)thio)cyclobutane-1-carboxylic acid ID: ALA5290341
Chembl Id: CHEMBL5290341
Max Phase: Preclinical
Molecular Formula: C20H20N2O3S
Molecular Weight: 368.46
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1cnccc1SC1(C(=O)O)CCC1)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C20H20N2O3S/c23-18(22-11-7-14-4-1-2-5-15(14)13-22)16-12-21-10-6-17(16)26-20(19(24)25)8-3-9-20/h1-2,4-6,10,12H,3,7-9,11,13H2,(H,24,25)
Standard InChI Key: LUIHOSSBIVHWNQ-UHFFFAOYSA-N
Associated Targets(Human) 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: 368.46Molecular Weight (Monoisotopic): 368.1195AlogP: 3.38#Rotatable Bonds: 4Polar Surface Area: 70.50Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.21CX Basic pKa: 4.01CX LogP: 1.97CX LogD: -0.61Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.90Np Likeness Score: -0.89
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 ]