GSK3527497   Click here for help

GtoPdb Ligand ID: 12560

Synonyms: compound 13 [PMID: 31532662] | GSK-3527497
PDB Ligand
Compound class: Synthetic organic
Comment: GSK3527497 is a TRPV6 channel inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 137.39
Molecular weight 426.85
XLogP -1.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C#N)C(=CC(=C1)O[C@H]2CN(C[C@]2(CN)O)S(=O)(=O)C3=CC=C(C=N3)Cl)F
Isomeric SMILES NC[C@]1(O)CN(C[C@@H]1OC2=CC=C(C#N)C(F)=C2)S(=O)(=O)C3=CC=C(Cl)C=N3
InChI InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
InChI Key IQEGRQYYSXOUJI-RDJZCZTQSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPV6 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.2x10-8 M) [1]