ROCK2-IN-2 - ≥98% , CAS No.1995065-79-6

CAS: 1995065-79-6 Cat. No.: R647233 Molecular Weight: 360.39 PubChem CID: 122507549

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ROCK2-IN-2 is a selective ROCK2 inhibitor extracted from patent US20180093978A1, Compound A-30, has an IC 50 of <1 μM.

In Vitro

Rho-associated protein kinase (ROCK) is a member of the serine-threonine protein kinase family. ROCK, which exists in two isoforms, ROCK1 and ROCK2, is an effector molecule of RhoA, and the RhoA/ROCK signaling pathway is involved in a number of cellular functions, which include, for example, actin organization, cell adhesion, cell migration, and cytokinesis. In addition, the RhoA/ROCK signaling pathway is involved in regulating smooth muscle contraction. Inhibitors of ROCK have been reported to be useful for treating multiple medical disorders, such as fibrosis, inflammatory disorders, autoimmune disorders, and cardiovascular disorders. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ROCK2 1 μM (IC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ROCK2-IN-2 is a selective ROCK2 inhibitor extracted from patent US20180093978A1, Compound A-30, has an IC 50 of <1 μM.

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

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=NN=C(S2)NC3=CC4=C(C=C3)NN=C4)C5=NC=CO5
• IUPAC Name: N-(1H-indazol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
• InChIKey: WFSHRQCWPPIEIB-UHFFFAOYSA-N
• INCHI: 1S/C18H12N6OS/c1-2-11(16-19-6-7-25-16)8-12(3-1)17-23-24-18(26-17)21-14-4-5-15-13(9-14)10-20-22-15/h1-10H,(H,20,22)(H,21,24)
• PubChem CID: 122507549
• Molecular Weight: 360.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Indazoles 2-amino-5-substituted-1,3,4-thiadiazoles Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Secondary amines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Indazole - Benzopyrazole - 2-amino-5-substituted-1,3,4-thiadiazole - Benzenoid - Monocyclic benzene moiety - 2-amino-1,3,4-thiadiazole - Heteroaromatic compound - Thiadiazole - Pyrazole - Oxacycle - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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 : 100 mg/mL (277.48 mM; Need ultrasonic)
• Molecular Weight: 360.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 360.079 Da
• Monoisotopic Mass: 360.079 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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