CHEBI:143122 - THZ531

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ChEBI Name THZ531
ChEBI ID CHEBI:143122
Definition A member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Tim Willson
Supplier Information
Download Molfile XML SDF
Formula C30H32ClN7O2
Net Charge 0
Average Mass 558.080
Monoisotopic Mass 557.23060
InChI InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
InChIKey RUBYHLPRZRMTJO-MOVYNIQHSA-N
SMILES ClC1=CN=C(N[C@]2(CN(C(C3=CC=C(NC(/C=C/CN(C)C)=O)C=C3)=O)CCC2)[H])N=C1C4=CNC5=C4C=CC=C5
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): apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
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 THZ531 (CHEBI:143122) has role antineoplastic agent (CHEBI:35610)
THZ531 (CHEBI:143122) has role apoptosis inducer (CHEBI:68495)
THZ531 (CHEBI:143122) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
THZ531 (CHEBI:143122) is a N-acylpiperidine (CHEBI:48591)
THZ531 (CHEBI:143122) is a aminopyrimidine (CHEBI:38338)
THZ531 (CHEBI:143122) is a enamide (CHEBI:51751)
THZ531 (CHEBI:143122) is a indoles (CHEBI:24828)
THZ531 (CHEBI:143122) is a organochlorine compound (CHEBI:36683)
THZ531 (CHEBI:143122) is a secondary amino compound (CHEBI:50995)
THZ531 (CHEBI:143122) is a secondary carboxamide (CHEBI:140325)
IUPAC Name
(2E)-N-(4-{[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl]carbonyl}phenyl)-4-(dimethylamino)but-2-enamide
Synonyms Sources
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide ChEBI
(R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide ChEBI
THZ-531 ChEBI
Registry Number Type Source
1702809-17-3 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
27571479 PubMed citation Europe PMC
29358035 PubMed citation Europe PMC
Last Modified
11 March 2019