THZ531 - ≥97% , CAS No.1702809-17-3

CAS: 1702809-17-3 Cat. No.: T413537 Formula: C₃₀H₃₂ClN₇O₂ Peso molecolare: 558.07 Numero EC: 959-488-7 PubChem CID: 118025540

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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥97%

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Proprietà del prodotto

• ALogP: 4.645
• Conteggio HBD: 3
• Legame rotabile: 8

Nomi e identificatori

• Pubchem Sid: 504772847
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772847
• Sorrisi canonici: 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
• Isomeri 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
• Peso molecolare: 558.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Data sources

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

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (179.18 mM); Ethanol: 4 mg/mL (7.16 mM); Water: Insoluble
• DMSO (mg/mL) Solubilità massima: 100
• DMSO (mM) Solubilità massima: 179.188990628416
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1702809-17-3, the molecular formula is C30H32ClN7O2, and the molecular weight is 558.07 g/mol. InChIKey RUBYHLPRZRMTJO-MOVYNIQHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.