elismetrep   Click here for help

GtoPdb Ligand ID: 9774

Synonyms: example 104 [WO2012124825]
Compound class: Synthetic organic
Comment: Elismetrep (example 104) is claimed in patent WO2012124825 as a TRPM8 antagonist [1]. TRPM8 antagonists have been considered as non-opioid analgesics for the treatment of chronic pain, or as agents to combat cold induced allodynia and hyperalgesia (reviewed in [2]). TRPM8 antagonists can cause an adverse effect of hot sensation or induce hypothermia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 105.18
Molecular weight 542.11
XLogP 7.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N(c1ncc2c(c1C1CC1)cccc2)Cc1ccc(cc1)OC(F)(F)F
Isomeric SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N(c1ncc2c(c1C1CC1)cccc2)Cc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
InChI Key CWEFDWIKLABKBX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
International Nonproprietary Names Click here for help
INN number INN
10708 elismetrep
Synonyms Click here for help
example 104 [WO2012124825]
Database Links Click here for help
BindingDB Ligand 151677
CAS Registry No. 1400699-64-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL3682589
GtoPdb PubChem SID 354702247
PubChem CID 66548125
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