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

Alternative Forms

  1. Parent:

    ALA5271398

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Associated Targets(Human)

SLC22A12 Tclin Solute carrier family 22 member 12 (799 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 408.50Molecular Weight (Monoisotopic): 408.0602AlogP: 4.65#Rotatable Bonds: 5
Polar 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: 1.69
Aromatic 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]

Source