resatorvid   Click here for help

GtoPdb Ligand ID: 9036

Synonyms: TAK-242 | TAK242
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Resatorvid (TAK242) was first identified as an inhibitor of inflammatory mediator production in LPS treated mouse macrophages [2]. Subsequent work found that this action was attributable to the compound's activity as a Toll-like receptor 4 (TLR4) antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 80.85
Molecular weight 361.06
XLogP 3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(cc1Cl)F
Isomeric SMILES CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(cc1Cl)F
InChI InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
InChI Key LEEIJTHMHDMWLJ-CQSZACIVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
International Nonproprietary Names Click here for help
INN number INN
8785 resatorvid
Synonyms Click here for help
TAK-242 | TAK242
Database Links Click here for help
ChEMBL Ligand CHEMBL225157
GtoPdb PubChem SID 315661121
PubChem CID 11703255
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Tocris
TAK 242
Cat. No. 6587