CHEBI:60325 - XMD8-92

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ChEBI Name XMD8-92
ChEBI ID CHEBI:60325
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H30N6O3
Net Charge 0
Average Mass 474.55480
Monoisotopic Mass 474.23794
InChI InChI=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)
InChIKey QAPAJIZPZGWAND-UHFFFAOYSA-N
SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
Roles Classification
Biological Role(s): protein kinase inhibitor
An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
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ChEBI Ontology
Outgoing 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 Xref Database
LSM-1094 LINCS
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Citation Waiting for Citations Type Source
20832753 PubMed citation Europe PMC
Last Modified
24 February 2016