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CHEBI:231616 - gartisertib

ChEBI IDCHEBI:231616
ChEBI Namegartisertib
Stars
DefinitionA member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine substituted by amino, N-[5-fluoro-4-(4-{[4-(oxetan-3-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)pyridin-3-yl]aminoacyl, and fluoro groups at positions 2, 3 and 6, respectively. It is an inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase that exhibits antineoplastic activity.
Last Modified6 September 2024
Submitteramillett1
DownloadsMolfile
FormulaC25H29F2N9O3
Net Charge0
Average Mass541.563
Monoisotopic Mass541.23614
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
InChIKeyQAYHKBLKSXWOEO-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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.
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor  An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
gartisertib (CHEBI:231616) has role antineoplastic agent (CHEBI:35610)
gartisertib (CHEBI:231616) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
gartisertib (CHEBI:231616) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
gartisertib (CHEBI:231616) is a N-acylpiperazine (CHEBI:46844)
gartisertib (CHEBI:231616) is a aromatic amine (CHEBI:33860)
gartisertib (CHEBI:231616) is a organofluorine compound (CHEBI:37143)
gartisertib (CHEBI:231616) is a oxetanes (CHEBI:38784)
gartisertib (CHEBI:231616) is a piperidinecarboxamide (CHEBI:48592)
gartisertib (CHEBI:231616) is a primary amino compound (CHEBI:50994)
gartisertib (CHEBI:231616) is a pyrazolopyrimidine (CHEBI:38669)
gartisertib (CHEBI:231616) is a pyridines (CHEBI:26421)
gartisertib (CHEBI:231616) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
2-amino-6-fluoro-N-[5-fluoro-4-(4-{[4-(oxetan-3-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
INNs  Source
gartisertibumWHO MedNet
gartisertibWHO MedNet
gartisertibWHO MedNet
gartisertibWHO MedNet
Synonyms  Source
2-amino-6-fluoro-N-(5-fluoro-4-(4-(4-(oxetan-3-yl)piperazine-1-carbonyl)piperidin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamideSUBMITTER
M-4344SUBMITTER
VX-803SUBMITTER
M4344ChEBI
M 4344DrugBank
Manual XrefsDatabases
DB18770DrugBank
Registry NumbersSources
CAS:1613191-99-3DrugBank
Citations