3-{[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyridin-4-yl]thio}propanoic acid

ID: ALA5282047

Chembl Id: CHEMBL5282047

Max Phase: Preclinical

Molecular Formula: C18H18N2O3S

Molecular Weight: 342.42

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CCSc1ccncc1C(=O)N1CCc2ccccc2C1

Standard InChI:  InChI=1S/C18H18N2O3S/c21-17(22)7-10-24-16-5-8-19-11-15(16)18(23)20-9-6-13-3-1-2-4-14(13)12-20/h1-5,8,11H,6-7,9-10,12H2,(H,21,22)

Standard InChI Key:  UDCQEVWZKUDJFF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282047

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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: 342.42Molecular Weight (Monoisotopic): 342.1038AlogP: 2.85#Rotatable Bonds: 5
Polar Surface Area: 70.50Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.40CX Basic pKa: 4.08CX LogP: 1.31CX LogD: -1.28
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.85Np Likeness Score: -1.46

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