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THZ531 - 97%, high purity , CAS No.1702809-17-3

COA COA
    Grade & Purity:
  • ≥97%
In stock
Item Number
T413537
Grouped product items
SKU Size
Availability
 Price Qty
T413537-5mg
5mg
3
$137.90
T413537-10mg
10mg
2
$187.90
T413537-25mg
25mg
1
$414.90
T413537-50mg
50mg
2
$593.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

CDK Inhibitors

View related series
CDK (252) Cell Cycle (2830) Cell Cycle/DNA Damage (2602)

Basic Description

Synonyms 2-​Butenamide,N-​[4-​[[(3R)​-​3-​[[5-​chloro-​4-​(1H-​indol-​3-​yl)​-​2-​pyrimidinyl]​amino]​-​1-​piperidinyl]​carbonyl]​phenyl]​-​4-​(dimethylamino)​-​,(2E)​-
Specifications & Purity ≥97%
Biochemical and Physiological Mechanisms THZ531 is a selective covalent inhibitor of CDK12 and CDK13 with IC50 values of 158 and 69 nM, respectively.
Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

Information

THZ531 THZ531 is a selective covalent inhibitor of CDK12 and CDK13 with IC50 values of 158 and 69 nM, respectively.


Targets

CDK13 ; CDK12 69 nM; 158 nM


In vitro

THZ531 treatment leads to a dramatic and irreversible decrease in Jurkat cell proliferation with an IC50 of 50 nM. THZ531 induces apoptosis in a dose- and time-dependent manner with low doses (<350 nM) leading to slow onset of apoptosis over several cell doublings, while doses exceeding 350 nM induce rapid apoptosis which may result from a combination of on- and off- target effects. THZ531 reduces Pol II CTD Ser2 phosphorylation (pSer2) in a concentration-dependent manner.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzoyl derivatives
Intermediate Tree Nodes Not available
Direct Parent 1-benzoylpiperidines
Alternative Parents N-benzoylpiperidines  Acylaminobenzoic acid and derivatives  Anilides  Indoles  Benzamides  N-arylamides  Aminopiperidines  Aminopyrimidines and derivatives  Halopyrimidines  Substituted pyrroles  Aryl chlorides  Tertiary carboxylic acid amides  Heteroaromatic compounds  Secondary carboxylic acid amides  Trialkylamines  Amino acids and derivatives  Azacyclic compounds  Hydrocarbon derivatives  Organic oxides  Organochlorides  Carbonyl compounds  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents N-benzoylpiperidine - 1-benzoylpiperidine - Acylaminobenzoic acid or derivatives - Indole or derivatives - N-acyl-piperidine - Indole - Anilide - Benzamide - Benzoic acid or derivatives - N-arylamide - 3-aminopiperidine - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Piperidine - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
External Descriptors Not available

Product Properties

ALogP 4.645
HBD Count 3
Rotatable Bond 8

Associated Targets(Human)

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNH Tbio Cyclin-dependent kinase 7/ cyclin H (714 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK12 Tchem Cyclin-dependent kinase 12 (438 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNK Tbio CDK12/Cyclin K (892 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK13 Tchem Cyclin-dependent kinase 13/Cyclin-K (53 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

Pubchem Sid 504772847
Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504772847
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
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
Smiles CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
Isomeric 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
PubChem CID 118025540
Molecular Weight 558.07

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number Certificate Type Date Item
I2226068 Certificate of Analysis Jun 18, 2022 T413537
I2226067 Certificate of Analysis Jun 18, 2022 T413537
I2226069 Certificate of Analysis Jun 18, 2022 T413537
I2226070 Certificate of Analysis Jun 18, 2022 T413537

Chemical and Physical Properties

Solubility Solubility (25°C) In vitro DMSO: 100 mg/mL (179.18 mM); Ethanol: 4 mg/mL (7.16 mM); Water: Insoluble;
DMSO(mg / mL) Max Solubility 100
DMSO(mM) Max Solubility 179.188990628416
Water(mg / mL) Max Solubility ＜1
Molecular Weight 558.100 g/mol
XLogP3 4.100
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 8
Exact Mass 557.231 Da
Monoisotopic Mass 557.231 Da
Topological Polar Surface Area 106.000 Ų
Heavy Atom Count 40
Formal Charge 0
Complexity 880.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 1
Covalently-Bonded Unit Count 1

Solution Calculators

Reviews

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