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Merck
CN

SML2619

THZ531

≥98% (HPLC)

别名:

(2E)-N-[4-[[(3R)-3-[[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-piperidinyl]carbonyl]phenyl]-4-(dimethylamino)-2-butenamide, (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, THZ 531, THZ-5-31-1, THZ-531

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关于此项目

经验公式（希尔记法）:
C30H32ClN7O2
化学文摘社编号:
1702809-17-3
分子量:
558.07
UNSPSC Code:
12352200
NACRES:
NA.77
MDL number:
MFCD31563595

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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

InChI key

RUBYHLPRZRMTJO-MOVYNIQHSA-N

SMILES string

CN(C/C=C/C(NC1=CC=C(C=C1)C(N2CCC[C@H](C2)NC3=NC(C4=CNC5=C4C=CC=C5)=C(C=N3)Cl)=O)=O)C

assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

−20°C

Quality Level

100

相关类别

Biochem/physiol Actions

Potent and selective cyclin-dependent kinase CDK12/13 inhibitor that targets CDK12 Cys1039 and CDK13 Cys1017 for irreversible covalent modification.
THZ531 is a potent, CDK12/13-selective cyclin-dependent kinase inhibitor (IC50 = 158 nM, 69 nM, 10.5 μM, respectively, against 0.2 ?M CDK12-CycK, CDK13-CycK, CDK9-CycT1; IC50 = 8.5 μM against 25 nM CDK7-CycH-MAT1) that targets CDK12 Cys1039 and CDK13 Cys1017 for irreversible covalent modification while bound to the ATP-binding site, displaying good selectivity over >200 other kinases. THZ531 selectively reduces Pol II CTD Ser2, but not Ser5/Ser7, phosphorylation and transcription activity in Jurkat cultures (200-500 nM), exhibiting antiproliferation potency (IC50 = 50 nM in 72 h) due to time- and dose-dependent apoptosis induction.

存储类别

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

法规信息

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