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2-{[3-(4-cyclopropylnaphthalen-1-yl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid ID: ALA5271398
Chembl Id: CHEMBL5271398
Max Phase: Preclinical
Molecular Formula: C21H16N2O3S2
Molecular Weight: 408.50
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
Standard InChI: InChI=1S/C21H16N2O3S2/c24-18(25)11-28-21-22-19-16(9-10-27-19)20(26)23(21)17-8-7-13(12-5-6-12)14-3-1-2-4-15(14)17/h1-4,7-10,12H,5-6,11H2,(H,24,25)
Standard InChI Key: ADXQZVIZNFHNKL-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: 408.50Molecular Weight (Monoisotopic): 408.0602AlogP: 4.65#Rotatable Bonds: 5Polar Surface Area: 72.19Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.89CX Basic pKa: 0.69CX LogP: 4.91CX LogD: 1.69Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.38Np Likeness Score: -1.52
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 ]