EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:91385 - PF-00477736

ChEBI IDCHEBI:91385
ChEBI NamePF-00477736
Stars
DefinitionA diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1).
Last Modified17 February 2017
DownloadsMolfile
FormulaC22H25N7O2
Net Charge0
Average Mass419.489
Monoisotopic Mass419.20697
SMILESCn1cc(C2=Nc3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1
InChIInChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
InChIKeyYFNWWNRZJGMDBR-LJQANCHMSA-N
Roles Classification
Biological Role:
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
PF-00477736 (CHEBI:91385) has role antineoplastic agent (CHEBI:35610)
PF-00477736 (CHEBI:91385) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
PF-00477736 (CHEBI:91385) is a amino acid amide (CHEBI:22475)
PF-00477736 (CHEBI:91385) is a diazepinoindole (CHEBI:134605)
PF-00477736 (CHEBI:91385) is a pyrazoles (CHEBI:26410)
IUPAC Name 
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-5,6-dihydro-4H-[1,2]diazepino[4,5,6-cd]indol-8-yl]acetamide
Synonyms  Source
PF 477736ChEBI
PF-477736ChEBI
Manual XrefsDatabases
LSM-1112LINCS
Registry NumbersSources
CAS:952021-60-2ChemIDplus
Citations