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CHEBI:231358 - volasertib

ChEBI IDCHEBI:231358
ChEBI Namevolasertib
Stars
DefinitionA member of the class of pteridines that is (7R)-7-ethyl-5-methyl-8-(propan-2-yl)-7,8-dihydropteridin-6(5H)-one substituted by a [4-({trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}carbamoyl)-2-methoxyphenyl]amino group at position 2. It is as polo-like kinase 1 inhibitor (IC50 = 0.87 nM) with potential antineoplastic activity.
Last Modified23 May 2024
Submitterdelphine
DownloadsMolfile
FormulaC34H50N8O3
Net Charge0
Average Mass618.827
Monoisotopic Mass618.40059
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1
InChIKeySXNJFOWDRLKDSF-STROYTFGSA-N
Wikipedia
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)
volasertib (CHEBI:231358) has role antineoplastic agent (CHEBI:35610)
volasertib (CHEBI:231358) has role apoptosis inducer (CHEBI:68495)
volasertib (CHEBI:231358) has role EC 2.7.11.21 (polo kinase) inhibitor (CHEBI:145425)
volasertib (CHEBI:231358) is a benzamides (CHEBI:22702)
volasertib (CHEBI:231358) is a cyclopropanes (CHEBI:51454)
volasertib (CHEBI:231358) is a monomethoxybenzene (CHEBI:25235)
volasertib (CHEBI:231358) is a piperazines (CHEBI:26144)
volasertib (CHEBI:231358) is a pteridines (CHEBI:26373)
volasertib (CHEBI:231358) is a secondary amino compound (CHEBI:50995)
volasertib (CHEBI:231358) is a secondary carboxamide (CHEBI:140325)
volasertib (CHEBI:231358) is a substituted aniline (CHEBI:48975)
volasertib (CHEBI:231358) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-{(1r,4R)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
INNs  Source
volasertibumWHO MedNet
volasertibWHO MedNet
volasertibWHO MedNet
volasertibWHO MedNet
Synonyms  Source
BI-6727SUBMITTER
BI 6727SUBMITTER
BI6727SUBMITTER
Manual XrefsDatabases
DB12062DrugBank
HMDB0259868HMDB
VolasertibWikipedia
D10182KEGG DRUG
IBIPDBeChem
Registry NumbersSources
CAS:755038-65-4KEGG DRUG
Citations