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THZ531
- Optical Purity: 100% e.e.
- Soluble in 0.1N HCl(aq) and DMSO
- MF: C30H32ClN7O2
- MW: 558.07
Description
THZ531 is a first-in-class, potent, selective, covalent inhibitor of CDK12 and CDK13 with IC50 values of 158 nM and 69 nM, respectively.
More Information
| Parent CAS No. | 1702809-17-3 |
|---|---|
| Chemical Name | (R,E)-N-(4-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide |
| SMILES | C1C(C(=O)N2C[C@H](NC3N=CC(Cl)=C(C4C5C=CC=CC=5NC=4)N=3)CCC2)=CC=C(NC(=O)/C=C/CN(C)C)C=1 |&1:6,r| |
| MFCD | N.A. |
| 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 |
| CID | 118025540 |
| Short Description | CDK12/13 inhibitor |
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