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CHEBI:234455 - XMD-17-51

ChEBI IDCHEBI:234455
ChEBI NameXMD-17-51
Stars
DefinitionA pyrimidobenzodiazepine this is 5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one substituted by methyl groups at positions 5 and 11, and by a [1-(piperidin-4-yl)-1H-pyrazol-4-yl]amino group at position 2. It is an inhibitor of NUAK1.
Last Modified13 June 2025
SubmitterAdnan
DownloadsMolfile
FormulaC21H24N8O
Net Charge0
Average Mass404.478
Monoisotopic Mass404.20731
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIInChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKeyLKOFXMLMYKWELM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
XMD-17-51 (CHEBI:234455) has role antineoplastic agent (CHEBI:35610)
XMD-17-51 (CHEBI:234455) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
XMD-17-51 (CHEBI:234455) is a aromatic amine (CHEBI:33860)
XMD-17-51 (CHEBI:234455) is a piperidines (CHEBI:26151)
XMD-17-51 (CHEBI:234455) is a pyrazoles (CHEBI:26410)
XMD-17-51 (CHEBI:234455) is a pyrimidobenzodiazepine (CHEBI:60326)
XMD-17-51 (CHEBI:234455) is a secondary amino compound (CHEBI:50995)
XMD-17-51 (CHEBI:234455) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
5,11-dimethyl-2-{[1-(piperidin-4-yl)-1H-pyrazol-4-yl]amino}-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms  Source
XMD1751ChEBI
XMD 17 51ChEBI
Registry NumbersSources
CAS:1628614-50-5ChEBI
Citations