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THZ531

CAT: 0013-GTR19170351-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19170351-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
THZ531 is a potent, covalent inhibitor of CDK12 and CDK13, with IC50 values of 158 nM and 69 nM, respectively. It is a valuable chemical probe for studying transcription regulation in cancer research and has been utilized in both in vitro and in vivo experimental models.
CAS Number
1702809-17-3
Product Name Alternative
CDK, CDK13, CDK12, Cyclin dependent kinase, inhibit, Inhibitor, THZ531, THZ-531, THZ 531
Field of Research
Cell Biology
Purity
97.17% (May vary between batches)
Solubility
DMSO:8.17 mg/mL (14.64 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.79 mM)
Smiles
CN (C) C\C=C\C (=O) Nc1ccc (cc1) C (=O) N1CCC[C@H] (C1) Nc1ncc (Cl) c (n1) -c1c[nH]c2ccccc12
Molecular Formula
C30H32ClN7O2
Molecular Weight
558.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Thz531

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.

CAS Number1702809-17-3
PubChem CID118025540
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
Molecular FormulaC30H32ClN7O2
Molecular Weight558.1
XLogP4.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity880
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
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
Chemical Structure
2D Structure
2D structure of Thz531
CAS: 1702809-17-3
CID: 118025540
Formula: C30H32ClN7O2
MW: 558.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.1
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass557.2306010
Monoisotopic Mass557.2306010
Topological Polar Surface Area106 Ų
Heavy Atom Count40
Formal Charge0
Complexity880
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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