PKC-IN-1 - ≥98% , CAS No.1046787-18-1

CAS: 1046787-18-1 Cat. No.: P651634 Formule: C₂₅H₃₇FN₈O₂ Poids moléculaire: 500.61 PubChem CID: 25155745

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

PKC-IN-1 is a potent, ATP-competitive and reversible inhibitor of conventional PKC enzymes with K i s of 5.3 and 10.4 nM for human PKCβ and PKCα , and IC 50 s of 2.3, 8.1, 7.6, 25.6, 57.5, 314, 808 nM for PKCα , PKCβI, PKCβII, PKCθ , PKCγ , PKC mu and PKCε , respectively.

In Vitro

PKC-IN-1 (Compound A) is a potent, ATP-competitive and reversible of conventional PKC enzymes with K i s of 5.3 and 10.4 nM for human PKCβ and PKCα, and IC 50 s of 2.3, 8.1, 7.6, 25.6, 57.5, 314, 808 nM for PKCα, PKCβI, PKCβII, PKCθ, PKCγ, PKC mu and PKCε, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

PKC-IN-1 (Compound A; 15 and 30 mg/kg, p.o., bid (twice a day)) dose-dependently and significantly reduces maximum EAE severity and end severity in autoimmune encephalitis (EAE) model in Lewis rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 2.3 nM (Human PKCα), 7.6 nM (Human PKCβII), 8.1 nM (Human PKCβI), 25.6 nM (Human PKCθ), 57.5 nM (Human PKCγ), 314 nM (Human PKC mu), 808 nM (Human PKCε), Ki: 5.3 nM (Human PKCβ), 10.4 nM (Human PKCα)

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

PKC-IN-1 is a potent, ATP-competitive and reversible inhibitor of conventional PKC enzymes with K i s of 5.3 and 10.4 nM for human PKCβ and PKCα , and IC 50 s of 2.3, 8.1, 7.6, 25.6, 57.5, 314, 808 nM for PKCα , PKCβI, PKCβII, PKCθ , PKCγ , PKC mu and PKC

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1CN(C(CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC4=NC(=NC=C4F)C)C)CC5CCOCC5

IUPAC Name

[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

InChIKey

DKXZBPBWIGORKP-CVEARBPZSA-N

INCHI

1S/C25H37FN8O2/c1-15-12-33(16(2)11-32(15)13-18-6-8-36-9-7-18)24(35)34-14-19-21(25(34,4)5)30-31-22(19)29-23-20(26)10-27-17(3)28-23/h10,15-16,18H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31)/t15-,16+/m1/s1

Isomères SMILES

C[C@H]1CN([C@@H](CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC4=NC(=NC=C4F)C)C)CC5CCOCC5

PubChem CID

25155745

Poids moléculaire

500.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxamides
• Alternative Parents: Pyrrolopyrazoles Aminopyrimidines and derivatives Halopyrimidines N-alkylpiperazines Aryl fluorides Imidolactams Oxanes Pyrroles Heteroaromatic compounds Pyrazoles Ureas Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperazine-1-carboxamide - Pyrrolopyrazole - Aminopyrimidine - Halopyrimidine - N-alkylpiperazine - Aryl fluoride - Aryl halide - Oxane - Pyrimidine - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Urea - Azacycle - Oxacycle - Dialkyl ether - Ether - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Carbonyl group - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide 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

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 25 mg/mL (49.94 mM)
• Poids moléculaire: 500.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 500.302 Da
• Monoisotopic Mass: 500.302 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 783.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

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 1046787-18-1, the molecular formula is C25H37FN8O2, and the molecular weight is 500.61 g/mol. InChIKey DKXZBPBWIGORKP-CVEARBPZSA-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.