CHEBI:230500 - THZ1

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ChEBI Name THZ1
ChEBI ID CHEBI:230500
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Delphine Zhou
Supplier Information
Download Molfile XML SDF
Formula C31H28ClN7O2
Net Charge 0
Average Mass 566.060
Monoisotopic Mass 565.19930
InChI InChI=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+
InChIKey OBJNFLYHUXWUPF-IZZDOVSWSA-N
SMILES CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1
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 2.7.11.22 (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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
(E)-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide ChEBI
THZ 1 ChEBI
THZ-1 ChEBI
Registry Number Type Source
1604810-83-4 CAS Registry Number SUBMITTER
Citations Waiting for Citations Types Sources
26115571 PubMed citation Europe PMC
37147730 PubMed citation Europe PMC
37369156 PubMed citation Europe PMC
37536559 PubMed citation Europe PMC
38037549 PubMed citation Europe PMC
38293462 PubMed citation Europe PMC
38646672 PubMed citation Europe PMC
Last Modified
03 May 2024