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CHEBI:45116 - Ro 320-1195

ChEBI IDCHEBI:45116
ChEBI NameRo 320-1195
Stars
DefinitionAn organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively.
Secondary ChEBI IDsCHEBI:38979, CHEBI:45111
Last Modified2 August 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC19H18FN3O4
Net Charge0
Average Mass371.368
Monoisotopic Mass371.12813
SMILESNc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
InChIKeyIJDQETGUEUJVTB-HNNXBMFYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
protein kinase inhibitor  An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
ChEBI Ontology
Outgoing Relation(s)
Ro 320-1195 (CHEBI:45116) has functional parent 4-benzoylpyrazole (CHEBI:38980)
Ro 320-1195 (CHEBI:45116) has functional parent monofluorobenzene (CHEBI:5115)
Ro 320-1195 (CHEBI:45116) has role protein kinase inhibitor (CHEBI:37699)
Ro 320-1195 (CHEBI:45116) is a benzoylpyrazole (CHEBI:38318)
Ro 320-1195 (CHEBI:45116) is a organofluorine compound (CHEBI:37143)
Ro 320-1195 (CHEBI:45116) is a primary amino compound (CHEBI:50994)
Ro 320-1195 (CHEBI:45116) is a propane-1,2-diols (CHEBI:26284)
Incoming Relation(s)
linkable Ro 320-1195 analogue (CHEBI:39086) has functional parent Ro 320-1195 (CHEBI:45116)
IUPAC Name 
[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone
Synonyms  Source
[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONEPDBeChem
Ro-320-1195ChEBI
Manual XrefsDatabases
PQBPDBeChem
DB08424DrugBank
Registry NumbersSources
Beilstein:10477862Beilstein
Reaxys:10477862Reaxys