Rho-Kinase-IN-1 - ≥99% , CAS No.1035094-83-7

CAS: 1035094-83-7 Cat. No.: R647293 Molecular Weight: 352.50 PubChem CID: 25008330

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Rho-Kinase-IN-1 is a Rho kinase (ROCK) inhibitor ( K i values of 30.5 and 3.9 nM for ROCK1 and ROCK2 , respectively) extracted from US20090325960A1, compound 1.008

In Vitro

Rho-Kinase-IN-1 is a ROCK inhibitor which can be useful for treating diseases or conditions associated with excessive cell proliferation, remodeling, edema and inflammation. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ROCK1 30.5 nM (Ki) ROCK2 3.9 nM (Ki)

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Rho-Kinase-IN-1 is a Rho kinase (ROCK) inhibitor ( K i values of 30.5 and 3.9 nM for ROCK1 and ROCK2 , respectively) extracted from US20090325960A1, compound 1.008.

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

≥99%

Names and Identifiers

• Canonical Smiles: CSC1=CC=C(C=C1)CN2CCCC(C2)NC3=CC4=C(C=C3)NN=C4
• IUPAC Name: N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
• InChIKey: DPZSYTMLVCLGRU-UHFFFAOYSA-N
• INCHI: 1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
• Isomeric SMILES: CSC1=CC=C(C=C1)CN2CCCC(C2)NC3=CC4=C(C=C3)NN=C4
• PubChem CID: 25008330
• Molecular Weight: 352.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Indazoles Thiophenol ethers Phenylmethylamines Benzylamines Secondary alkylarylamines Aralkylamines Aminopiperidines Alkylarylthioethers Pyrazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Benzopyrazole - Indazole - Aryl thioether - Benzylamine - Phenylmethylamine - Thiophenol ether - 3-aminopiperidine - Aralkylamine - Secondary aliphatic/aromatic amine - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Pyrazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Amine - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (141.84 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 352.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 352.172 Da
• Monoisotopic Mass: 352.172 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 413.000
• 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