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CHEBI:49868 - BI-2536

ChEBI IDCHEBI:49868
ChEBI NameBI-2536
Stars
DefinitionA member of the class of tetrahydropterins that is 7,8-dihydropteridin-6(5H)-one substituted by {2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino, methyl, ethyl, and cyclopentyl groups at positions 2, 5, 7R, and 8, respectively. It is a polo-like kinase 1 (PLK1) inhibitor with antineoplastic activity.
Last Modified17 July 2024
DownloadsMolfile
FormulaC28H39N7O3
Net Charge0
Average Mass521.666
Monoisotopic Mass521.31144
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
InChIKeyXQVVPGYIWAGRNI-JOCHJYFZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
EC 2.7.11.21 (polo kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of any polo kinase (EC 2.7.11.21).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
BI-2536 (CHEBI:49868) has role antineoplastic agent (CHEBI:35610)
BI-2536 (CHEBI:49868) has role apoptosis inducer (CHEBI:68495)
BI-2536 (CHEBI:49868) has role EC 2.7.11.21 (polo kinase) inhibitor (CHEBI:145425)
BI-2536 (CHEBI:49868) is a benzamides (CHEBI:22702)
BI-2536 (CHEBI:49868) is a cyclopentanes (CHEBI:23493)
BI-2536 (CHEBI:49868) is a monomethoxybenzene (CHEBI:25235)
BI-2536 (CHEBI:49868) is a piperidines (CHEBI:26151)
BI-2536 (CHEBI:49868) is a secondary amino compound (CHEBI:50995)
BI-2536 (CHEBI:49868) is a secondary carboxamide (CHEBI:140325)
BI-2536 (CHEBI:49868) is a substituted aniline (CHEBI:48975)
BI-2536 (CHEBI:49868) is a tertiary amino compound (CHEBI:50996)
BI-2536 (CHEBI:49868) is a tetrahydropterin (CHEBI:30436)
IUPAC Name 
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Synonyms  Source
BI2536ChEBI
BI 2536ChEBI
(R)-4-[(8-cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamideChEBI
4-[[(7R)-8-cyclopentyl-7-ethyl-5,6,7,8-tetrahydro-5-methyl-6-oxo-2-pteridinyl]amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamideChEBI
Manual XrefsDatabases
R78PDBeChem
LSM-1041LINCS
DB16107DrugBank
Registry NumbersSources
CAS:755038-02-9ChEBI
Citations