Products 1702809-17-3
CAS 1702809-17-3 appears in our catalog under these names: THZ 531, THZ531/ 97.25% (existing batch purity), THZ531, THZ531 98%, (2E)-N-[4-[[(3R)-3-[[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-piperidinyl]carbonyl]phenyl]-4-(dimethylamino)-2-butenamide, 98%, 98%. Offered by: TRC, TargetMol, GLPBio, Biosynth, Ambeed. Available pack sizes: 250mg, 1mg, 2mg, 5mg, 10mg, 25mg, 50mg, 100mg.
THZ531 is 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. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a secondary carboxamide, a member of indoles, an organochlorine compound, an aminopyrimidine, a N-acylpiperidine, a secondary amino compound and an enamide.
Source: ChEBI
| Molecular formula | C30H32ClN7O2 |
|---|---|
| Molecular weight | 558.1 g/mol |
| IUPAC name | (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 |
| InChIKey | RUBYHLPRZRMTJO-MOVYNIQHSA-N |
| SMILES | CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl |
Computed by PubChem (NCBI)