EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:138670 - LimKi 3

Default Structure
ChEBI IDCHEBI:138670
ChEBI NameLimKi 3
Stars
DefinitionA member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2.
Last Modified7 March 2018
SubmitterTheOtherDave
DownloadsMolfile
FormulaC17H14Cl2F2N4OS
Net Charge0
Average Mass431.295
Monoisotopic Mass430.02334
SMILESCC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
InChIKeyIVUGBSGLHRJSSP-UHFFFAOYSA-N
Roles Classification
Biological Role:
LIM kinase inhibitor  An that interferes with the activity of any of the actin-binding kinases that phosphorylate members of the ADF/cofilin family of actin binding and filament severing proteins.
ChEBI Ontology
Outgoing Relation(s)
LimKi 3 (CHEBI:138670) has role LIM kinase inhibitor (CHEBI:139074)
LimKi 3 (CHEBI:138670) is a 1,3-thiazoles (CHEBI:38418)
LimKi 3 (CHEBI:138670) is a dichlorobenzene (CHEBI:23697)
LimKi 3 (CHEBI:138670) is a organofluorine compound (CHEBI:37143)
LimKi 3 (CHEBI:138670) is a pyrazoles (CHEBI:26410)
LimKi 3 (CHEBI:138670) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-{5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl]-1,3-thiazol-2-yl}-2-methylpropanamide
Synonyms  Source
BMS3ChEBI
N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)isobutyramideSUBMITTER
LIM Kinase Inhibitor ISUBMITTER
Registry NumbersSources
Reaxys:24178549Reaxys
CAS:1338247-35-0SUBMITTER
Citations