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

ID: ALA5268476

Chembl Id: CHEMBL5268476

Max Phase: Preclinical

Molecular Formula: C24H21N3O4S3

Molecular Weight: 511.65

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C24H21N3O4S3/c28-21(26-34(30,31)15-7-8-15)13-33-24-25-22-19(11-12-32-22)23(29)27(24)20-10-9-16(14-5-6-14)17-3-1-2-4-18(17)20/h1-4,9-12,14-15H,5-8,13H2,(H,26,28)

Standard InChI Key:  ADWFKPQOJDOSAK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5268476

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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: 511.65Molecular Weight (Monoisotopic): 511.0694AlogP: 4.18#Rotatable Bonds: 7
Polar Surface Area: 98.13Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.90CX Basic pKa: 0.08CX LogP: 4.36CX LogD: 3.42
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.72

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