RO2959 monohydrochloride - ≥99% , CAS No.2309172-44-7

CAS: 2309172-44-7 Cat. No.: R648159 Molecular Weight: 463.93 PubChem CID: 45274292

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

RO2959 monohydrochloride is a potent and selective CRAC channel inhibitor with an IC 50 of 402 nM. RO2959 monohydrochloride is a potent blocker of store operated calcium entry (SOCE) mediated by Orai1/Stim1 channels with an IC 50 of 25 nM. RO2959 monohydrochloride is also a potent inhibitor of human IL-2 production, and potently blocks T cell receptor triggered gene expression and T cell functional pathways

In Vitro

RO2959 inhibits Orai1 and Orai3 with IC 50 values of 25 nM and 530 nM, respectively. RO2959 blocks store operated calcium entry (SOCE) in activated CD4+T lymphocytes with an IC 50 value of 265 nM. RO2959 is a potent SOCE inhibitor that blocks an IP3-dependent current in CRAC-expressing RBL-2H3 cells and CHO cells stably expressing human Orai1 and Stim1, as well as SOCE in human primary CD4 + T cells triggered by either T cell receptor (TCR) stimulation or thapsigargin treatment. RO2959 completely inhibits cytokine production as well as T cell proliferation mediated by TCR stimulation or MLR (mixed lymphocyte reaction). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CRAC channel 402 nM (IC 50 ) Orai1/Stim1 channels 25 nM (IC 50 ) IL-2

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

RO2959 monohydrochloride is a potent and selective CRAC channel inhibitor with an IC 50 of 402 nM. RO2959 monohydrochloride is a potent blocker of store operated calcium entry (SOCE) mediated by Orai1/Stim1 channels with an IC 50 of 25 nM. RO2959 monohydr

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(CN(CC1)C2=NC=C(S2)C)C3=CN=C(C=N3)NC(=O)C4=C(C=CC=C4F)F.Cl
• IUPAC Name: 2,6-difluoro-N-[5-[4-methyl-1-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;hydrochloride
• InChIKey: GMLSDODALBRLPE-UHFFFAOYSA-N
• INCHI: 1S/C21H19F2N5OS.ClH/c1-12-6-7-28(21-26-8-13(2)30-21)11-14(12)17-9-25-18(10-24-17)27-20(29)19-15(22)4-3-5-16(19)23;/h3-5,8-10H,6-7,11H2,1-2H3,(H,25,27,29);1H
• Isomeric SMILES: CC1=C(CN(CC1)C2=NC=C(S2)C)C3=CN=C(C=N3)NC(=O)C4=C(C=CC=C4F)F.Cl
• PubChem CID: 45274292
• Molecular Weight: 463.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Dialkylarylamines Benzoyl derivatives 2,5-disubstituted thiazoles Fluorobenzenes Pyrazines 2-amino-1,3-thiazoles Imidolactams Hydropyridines Aryl fluorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Dialkylarylamine - Benzoyl - 2,5-disubstituted 1,3-thiazole - Halobenzene - Fluorobenzene - Hydropyridine - Aryl fluoride - Aryl halide - 1,3-thiazol-2-amine - Pyrazine - Imidolactam - Heteroaromatic compound - Azole - Vinylogous halide - Thiazole - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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 (53.89 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
• Molecular Weight: 463.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 463.105 Da
• Monoisotopic Mass: 463.105 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 655.000
• 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: 2

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