PKC-IN-1 - ≥98% , CAS No.1046787-18-1

CAS: 1046787-18-1 Cat. No.: P651634 Molecular Weight: 500.61 PubChem CID: 25155745

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 500.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 25 mg/mL (49.94 mM)
• Molecular Weight: 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