EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:231682 - enitociclib

ChEBI IDCHEBI:231682
ChEBI Nameenitociclib
Stars
DefinitionA member of the class of aminopyridines that is pyridine substituted by {4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}amino, 4-fluoro-2-methoxyphenyl, and fluoro groups at positions 2, 4, and 5, respectively. It is an inhibitor of cyclin-dependent kinase 9 that exhibits antineoplastic activity.
Last Modified9 September 2024
Submitteramillett1
DownloadsMolfile
FormulaC19H18F2N4O2S
Net Charge0
Average Mass404.442
Monoisotopic Mass404.11185
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F
InChIInChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKeyYZCUMZWULWOUMD-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
enitociclib (CHEBI:231682) has role antineoplastic agent (CHEBI:35610)
enitociclib (CHEBI:231682) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
enitociclib (CHEBI:231682) is a aminopyridine (CHEBI:38207)
enitociclib (CHEBI:231682) is a biaryl (CHEBI:64459)
enitociclib (CHEBI:231682) is a monofluorobenzenes (CHEBI:83575)
enitociclib (CHEBI:231682) is a monomethoxybenzene (CHEBI:25235)
enitociclib (CHEBI:231682) is a sulfoximide (CHEBI:38084)
IUPAC Name 
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}pyridin-2-amine
INNs  Source
enitociclibumWHO MedNet
enitociclibWHO MedNet
énitociclibWHO MedNet
enitociclibWHO MedNet
Synonyms  Source
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amineSUBMITTER
BAY1251152ChEBI
BAY 1251152ChEBI
BAY-1251152DrugBank
VIP152DrugBank
VIP 152ChEBI
Manual XrefsDatabases
DB17297DrugBank
D12525KEGG DRUG
EnitociclibWikipedia
Registry NumbersSources
CAS:1610408-97-3ChEBI
Citations