CHEBI:49868 - BI-2536

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ChEBI Name BI-2536
ChEBI ID CHEBI:49868
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H39N7O3
Net Charge 0
Average Mass 521.666
Monoisotopic Mass 521.31144
InChI InChI=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
InChIKey XQVVPGYIWAGRNI-JOCHJYFZSA-N
SMILES CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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).
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
(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)benzamide ChEBI
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)benzamide ChEBI
BI 2536 ChEBI
BI2536 ChEBI
Manual Xrefs Databases
DB16107 DrugBank
LSM-1041 LINCS
R78 PDBeChem
View more database links
Registry Number Type Source
755038-02-9 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
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Last Modified
17 July 2024