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CHEBI:86474 - RO4929097

ChEBI IDCHEBI:86474
ChEBI NameRO4929097
Stars
DefinitionA member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one.
Last Modified26 February 2016
SubmitterTheOtherDave
DownloadsMolfile
FormulaC22H20F5N3O3
Net Charge0
Average Mass469.410
Monoisotopic Mass469.14248
SMILESCC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIInChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
InChIKeyOJPLJFIFUQPSJR-INIZCTEOSA-N
Roles Classification
Biological Role:
EC 3.4.23.46 (memapsin 2) inhibitor  An EC 3.4.23.* (aspartic endopeptidase) inhibitor that interferes with the activity of memapsin 2 (EC 3.4.23.46).
ChEBI Ontology
Outgoing Relation(s)
RO4929097 (CHEBI:86474) has role EC 3.4.23.46 (memapsin 2) inhibitor (CHEBI:74925)
RO4929097 (CHEBI:86474) is a dibenzoazepine (CHEBI:47804)
RO4929097 (CHEBI:86474) is a dicarboxylic acid diamide (CHEBI:35779)
RO4929097 (CHEBI:86474) is a lactam (CHEBI:24995)
RO4929097 (CHEBI:86474) is a organofluorine compound (CHEBI:37143)
IUPAC Name 
2,2-dimethyl-N1-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-N3-(2,2,3,3,3-pentafluoropropyl)propanediamide
Synonyms  Source
Ro 4929097ChemIDplus
RO-4929097SUBMITTER
Manual XrefsDatabases
LSM-42762LINCS
Registry NumbersSources
Reaxys:12194848Reaxys
CAS:847925-91-1ChemIDplus
Citations