LDC4297 (LDC044297) - ≥98% , CAS No.1453834-21-3

CAS: 1453834-21-3 Cat. No.: L413901 Fórmula: C₂₃H₂₈N₈O Peso molecular: 432.52

CALIDAD & PUREZA ≥98%

Synonyms

Pyrazolo[1,​5-​a]​-​1,​3,​5-​triazin-​4-​amine,8-​(1-​methylethyl)​-​2-​(3-​piperidinyloxy)​-​N-​[[2-​(1H-​pyrazol-​1-​yl)​phenyl]​methyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

LDC4297 is a novelCDK7inhibitor (IC50=0.13±0.06 nM for CDK7 versus IC50s between 10 nM and 10,000 nM for all other analyzed CDKs).

Targets

CDK7 (Cell-free assay) 0.13 nM

In vitro

LDC4297 inhibits CDK7 in vitro in the nano-picomolar range. The affinity of LDC4297 for CDK7 proves to be extremely high. The replication of HCMV in cultured primary human fibroblasts (HFFs) is inhibited by LDC4297 in a concentration-dependent manner with a 50% effective concentration (EC50) value of 24.5 ± 1.3 nM. Notably, CDK7 inhibition by LDC4297 is not associated with general cytotoxicity at submicromolar concentrations. In contrast, LDC4297 induces cytotoxicity in a set of tumor cell lines, i.e., already at extremely low, nanomolar concentrations in specific cases. Anti-HCMV activity of LDC4297 is exerted through a multifaceted mode of action that involves an interference with virus-induced Rb phosphorylation.

In vivo

The PK analyses of LDC4297 performed thus far have also been highly promising. An analysis of the PK parameters in CD1 mice reveals positive characteristics after oral administration, as demonstrated for a single-dose treatment (100 mg/kg of LDC4297. The half-life (t_1/2z) is determined to be 1.6 h, and a time (Tmax) to a mean peak plasma concentration of 1,297.6 ng/ml is reached 0.5 h after administration, with a continued presence of LDC4297 plasma levels for at least 8 h and a bioavailability of 97.7%.

Cell Research(from reference)

Cell lines：human fibroblasts 

Concentrations：0.1 to 50 μM 

Incubation Time：3 days 

Especificaciones

Sinónimos

Pyrazolo[1,​5-​a]​-​1,​3,​5-​triazin-​4-​amine,8-​(1-​methylethyl)​-​2-​(3-​piperidinyloxy)​-​N-​[[2-​(1H-​pyrazol-​1-​yl)​phenyl]​methyl]​-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

LDC4297 is a novel CDK7 inhibitor (IC50=0.13±0.06 nM for CDK7 versus IC50s between 10 nM and 10,000 nM for all other analyzed CDKs).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504772420

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772420

Sonrisas canónicas

CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5

IUPAC Name

2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

InChIKey

LSGRZENCFIIHNV-UHFFFAOYSA-N

INCHI

1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)

Isómeros SMILES

CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5

Peso molecular

432.52

Reaxy-Rn

33715583

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33715583&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass Aminotriazines
        • Level5 N-aliphatic s-triazines
          • Level6 2-benzylamino-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: N-aliphatic s-triazines
• Direct Parent: 2-benzylamino-s-triazines
• Alternative Parents: Phenylpyrazoles Pyrazolotriazines Pyrazolo[1,5-a][1,3,5]triazines Benzylamines Alkoxy-S-triazines Alkyl aryl ethers Piperidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzylamino-s-triazine - Phenylpyrazole - Pyrazolo[1,5-a][1,3,5]triazine - Pyrazolotriazine - Alkoxy-s-triazine - Benzylamine - Alkyl aryl ether - Monocyclic benzene moiety - Piperidine - 1,3,5-triazine - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Ether - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzylamino-s-triazines. These are aromatic heterocyclic compounds containing a S-triazine ring, which is N-substituted at the 2-position with a benzylamine.
• 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

Objetivos asociados (humanos)

CDK7 Tchem Cyclin-dependent kinase 7 (1 Activities)

Discover Target: CDK7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CDK2 Tchem Cyclin-dependent kinase 2 (1 Activities)

Discover Target: CDK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)

Discover Target: CDK6

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

CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)

Discover Target: CDK9

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

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

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

Objetivos asociados (no humanos)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

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

Human betaherpesvirus 5 (5122 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 86 mg/mL (198.83 mM); Ethanol: 86 mg/mL (198.83 mM); Water: Insoluble
• Peso molecular: 432.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 432.239 Da
• Monoisotopic Mass: 432.239 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% 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 1453834-21-3, the molecular formula is C23H28N8O, and the molecular weight is 432.52 g/mol. InChIKey LSGRZENCFIIHNV-UHFFFAOYSA-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.