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THZ531

CAT: 0931-T4293-09Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T4293-09Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1702809-17-3
Target
CDK
Related Pathways
Cell Cycle/Checkpoint
Purity
0.9986
Bioactivity
THZ531 is a covalent inhibitor of both CDK12 (IC50=158 nM) and CDK13 (IC50=69 nM) .
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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S6595-100mgTHZ531
A17036-500THZ531 500mg
A17036-25THZ531 25mg
A17036-10THZ531 10mg
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A17036-2THZ531 2mg
A17036-1THZ531 1mg
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A17036-10mM-DTHZ531 10mM * 1mL in DMSO

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