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CHEBI:91414 - adavosertib

ChEBI IDCHEBI:91414
ChEBI Nameadavosertib
Stars
DefinitionA member of the class of pyrazolopyrimidines that is 1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one substituted by 6-(2-hydroxypropan-2-yl)pyridin-2-yl, prop-1-en-3-yl, [4-(4-methylpiperazin-1-yl)phenyl]amino groups at positions 1, 2, and 6, respectively. It is a potent and selective oral inhibitor of WEE1 kinase.
Last Modified5 July 2024
DownloadsMolfile
FormulaC27H32N8O2
Net Charge0
Average Mass500.607
Monoisotopic Mass500.26482
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
InChIKeyBKWJAKQVGHWELA-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 2.7.11.1 (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)
adavosertib (CHEBI:91414) has role antineoplastic agent (CHEBI:35610)
adavosertib (CHEBI:91414) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
adavosertib (CHEBI:91414) is a N-arylpiperazine (CHEBI:46848)
adavosertib (CHEBI:91414) is a N-methylpiperazine (CHEBI:46920)
adavosertib (CHEBI:91414) is a pyrazolopyrimidine (CHEBI:38669)
adavosertib (CHEBI:91414) is a pyridines (CHEBI:26421)
adavosertib (CHEBI:91414) is a secondary amino compound (CHEBI:50995)
adavosertib (CHEBI:91414) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
INNs  Source
adavosertibWHO MedNet
adavosertibumWHO MedNet
adavosertibWHO MedNet
adavosertibWHO MedNet
Synonyms  Source
MK1775DrugBank
AZD-1775DrugBank
AZD1775DrugBank
AZD 1775DrugBank
MK 1775DrugBank
MK-1775DrugBank
Manual XrefsDatabases
LSM-1153LINCS
DB11740DrugBank
HMDB0254782HMDB
8X7PDBeChem
D11361KEGG DRUG
AdavosertibWikipedia
Registry NumbersSources
CAS:955365-80-7KEGG DRUG
Citations