EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:60325 - XMD8-92

ChEBI IDCHEBI:60325
ChEBI NameXMD8-92
Stars
DefinitionA dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway.
Last Modified24 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H30N6O3
Net Charge0
Average Mass474.565
Monoisotopic Mass474.23794
SMILESCCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKeyQAPAJIZPZGWAND-UHFFFAOYSA-N
Roles Classification
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)
XMD8-92 (CHEBI:60325) has role protein kinase inhibitor (CHEBI:37699)
XMD8-92 (CHEBI:60325) is a pyrimidobenzodiazepine (CHEBI:60326)
IUPAC Name 
2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Manual XrefsDatabases
LSM-1094LINCS
Citations