GSK4112   Click here for help

GtoPdb Ligand ID: 2903

Synonyms: GSK-4112 | SR6452
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 100.92
Molecular weight 396.09
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Isomeric SMILES O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
InChI InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
InChI Key WYSLOKHVFKLWOU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
Synonyms Click here for help
GSK-4112 | SR6452
Database Links Click here for help
CAS Registry No. 1216744-19-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1961795
GtoPdb PubChem SID 135650323
PubChem CID 50905018
Search Google for chemical match using the InChIKey WYSLOKHVFKLWOU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WYSLOKHVFKLWOU
UniChem Compound Search for chemical match using the InChIKey WYSLOKHVFKLWOU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WYSLOKHVFKLWOU-UHFFFAOYSA-N

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Tocris
GSK 4112
Cat. No. 3663