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CHEBI:38912 - Ro 31-8220

ChEBI IDCHEBI:38912
ChEBI NameRo 31-8220
Stars
Last Modified24 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC25H23N5O2S
Net Charge0
Average Mass457.559
Monoisotopic Mass457.15725
SMILESCn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
InChIKeyDSXXEELGXBCYNQ-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 2.7.11.13 (protein kinase C) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of protein kinase C (EC 2.7.11.13).
ChEBI Ontology
Outgoing Relation(s)
Ro 31-8220 (CHEBI:38912) has functional parent maleimide (CHEBI:16072)
Ro 31-8220 (CHEBI:38912) has role EC 2.7.11.13 (protein kinase C) inhibitor (CHEBI:37700)
Ro 31-8220 (CHEBI:38912) is a imidothiocarbamic ester (CHEBI:38914)
Ro 31-8220 (CHEBI:38912) is a indoles (CHEBI:24828)
Ro 31-8220 (CHEBI:38912) is a maleimides (CHEBI:55417)
IUPAC Name 
3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate
Synonyms  Source
3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamateIUPAC
Ro 31 8220ChemIDplus
Manual XrefsDatabases
LSM-2125LINCS
Registry NumbersSources
Beilstein:5366323Beilstein
CAS:125314-64-9ChemIDplus