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CHEBI:230500 - THZ1

ChEBI IDCHEBI:230500
ChEBI NameTHZ1
Stars
DefinitionA member of the class of indoles that is 1H-indole substituted by a 5-chloro-2-[3-(4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamido)anilino]pyrimidin-4-yl group at position 3. It is a selective and potent covalent inhibitor of CDK7 that exhibits anti-proliferative effects in cancer cell lines.
Last Modified3 May 2024
Submitterdelphine
DownloadsMolfile
FormulaC31H28ClN7O2
Net Charge0
Average Mass566.065
Monoisotopic Mass565.19930
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cnc5ccccc45)n3)c2)cc1
InChIInChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
InChIKeyOBJNFLYHUXWUPF-IZZDOVSWSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
THZ1 (CHEBI:230500) has role antineoplastic agent (CHEBI:35610)
THZ1 (CHEBI:230500) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
THZ1 (CHEBI:230500) is a aminopyrimidine (CHEBI:38338)
THZ1 (CHEBI:230500) is a benzamides (CHEBI:22702)
THZ1 (CHEBI:230500) is a enamide (CHEBI:51751)
THZ1 (CHEBI:230500) is a indoles (CHEBI:24828)
THZ1 (CHEBI:230500) is a organochlorine compound (CHEBI:36683)
THZ1 (CHEBI:230500) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamide
Synonyms  Source
THZ-1ChEBI
THZ 1ChEBI
(E)-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamideChEBI
Registry NumbersSources
CAS:1604810-83-4SUBMITTER
Citations