THZ531 - ≥97% , CAS No.1702809-17-3

CAS: 1702809-17-3 Cat. No.: T413537 Molecular Weight: 558.07 EC Number: 959-488-7 PubChem CID: 118025540

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THZ531 - ≥97% CAS No(1702809-17-3) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥97%

Synonyms

2-Butenamide,N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-piperidinyl]carbonyl]phenyl]-4-(dimethylamino)-,(2E)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

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.

Specifications

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

ALogP	4.645
HBD Count	3
Rotatable Bond	8

Names and Identifiers

Pubchem Sid	504772847
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504772847
Canonical 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
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
InChIKey	RUBYHLPRZRMTJO-MOVYNIQHSA-N
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
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

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoyl derivatives

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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)

Discover Target: CDK7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

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)

Discover Target: CCNH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)

Discover Target: CCNT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)

Discover Target: CCNH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK12 Tchem Cyclin-dependent kinase 12 (438 Activities)

Discover Target: CDK12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCNK Tbio CDK12/Cyclin K (892 Activities)

Discover Target: CCNK

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)

Discover Target: CDK13

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)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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
I2226067	Certificate of Analysis	Jul 10, 2025	T413537
I2226068	Certificate of Analysis	Jul 10, 2025	T413537
I2226069	Certificate of Analysis	Jul 10, 2025	T413537
I2226070	Certificate of Analysis	Jul 10, 2025	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 Å²
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

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Reviews

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