GSK1016790A   Click here for help

GtoPdb Ligand ID: 4205

PDB Ligand
Compound class: Synthetic organic
Comment: GSK1016790A is an activator (agonist) of the transient receptor potential cation channel, TRPV4.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 172.74
Molecular weight 654.11
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(=O)N1CCN(CC1)C(=O)C(NC(=O)c1cc2c(s1)cccc2)CC(C)C)NS(=O)(=O)c1ccc(cc1Cl)Cl
Isomeric SMILES OC[C@@H](C(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c(s1)cccc2)CC(C)C)NS(=O)(=O)c1ccc(cc1Cl)Cl
InChI InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
InChI Key IVYQPSHHYIAUFO-VXKWHMMOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Database Links Click here for help
CAS Registry No. 942206-85-1 (source: Scifinder)
GtoPdb PubChem SID 178101022
PubChem CID 23630211
RCSB PDB Ligand XQ3
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UniChem Compound Search for chemical match using the InChIKey IVYQPSHHYIAUFO-VXKWHMMOSA-N
UniChem Connectivity Search for chemical match using the InChIKey IVYQPSHHYIAUFO-VXKWHMMOSA-N

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Tocris
GSK 1016790A (links to external site)
Cat. No. 6433