2-((3-(4-Cyclopropylnaphthalen-1-yl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(methylsulfonyl)acetamide

ID: ALA5277301

Chembl Id: CHEMBL5277301

Max Phase: Preclinical

Molecular Formula: C22H19N3O4S3

Molecular Weight: 485.61

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12

Standard InChI:  InChI=1S/C22H19N3O4S3/c1-32(28,29)24-19(26)12-31-22-23-20-17(10-11-30-20)21(27)25(22)18-9-8-14(13-6-7-13)15-4-2-3-5-16(15)18/h2-5,8-11,13H,6-7,12H2,1H3,(H,24,26)

Standard InChI Key:  AEMQDNODGDIGHR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5277301

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Associated Targets(Human)

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

Associated Targets(non-human)

Mus musculus (284745 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: 485.61Molecular Weight (Monoisotopic): 485.0538AlogP: 3.65#Rotatable Bonds: 6
Polar Surface Area: 98.13Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.96CX Basic pKa: 0.11CX LogP: 3.59CX LogD: 2.65
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.33Np Likeness Score: -1.71

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