CGP 20712 A - ≥98%(HPLC) , CAS No.105737-62-0

CAS: 105737-62-0 Cat. No.: M710459 Molecular Weight: 590.57 PubChem CID: 10008573

GRADE & PURITY ≥98%(HPLC)

Synonyms

CGP 20712 A | CGP-20712A methanesulfonate salt | CGP 20712 mesylate | (±)-2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl] amino]ethoxy]-benzamide methanesulfonate salt

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CGP-20712A methanesulfonate salt has been used as a β1-adrenergic receptor antagonist in adult rat ventricular myocytes (ARVM) and rat cardiac fibroblasts.It may also be used as an antagonist for the β1-adrenergic receptor in rat bladder smooth muscles.

Specifications

Synonyms

CGP 20712 A | CGP-20712A methanesulfonate salt | CGP 20712 mesylate | (±)-2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl] amino]ethoxy]-benzamide methanesulfonate salt

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

CGP-20712A methanesulfonate salt is a selective β1-adrenoceptor antagonist.

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

ANTAGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 528763725
• Canonical Smiles: CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F.CS(=O)(=O)O
• IUPAC Name: 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide;methanesulfonic acid
• InChIKey: VFPOVCXWKBYDNF-UHFFFAOYSA-N
• INCHI: 1S/C23H25F3N4O5.CH4O3S/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33;1-5(2,3)4/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33);1H3,(H,2,3,4)
• Isomeric SMILES: CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F.CS(=O)(=O)O
• WGK Germany: 3
• PubChem CID: 10008573
• Molecular Weight: 590.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Salicylamides Benzamides 4-alkoxyphenols Benzoyl derivatives 1,2,4-trisubstituted imidazoles Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Vinylogous acids 1,2-aminoalcohols Secondary alcohols Amino acids and derivatives Primary carboxylic acid amides Dialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: 2-phenylimidazole - Salicylamide - Salicylic acid or derivatives - 4-alkoxyphenol - Benzamide - Benzoic acid or derivatives - 1,2,4-trisubstituted-imidazole - Phenoxy compound - Benzoyl - Phenol ether - Trisubstituted imidazole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Vinylogous acid - Heteroaromatic compound - Primary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - 1,2-aminoalcohol - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organofluoride - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Alcohol - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Associated Targets(Human)

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 590.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 590.166 Da
• Monoisotopic Mass: 590.166 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 758.000
• 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: 2

XLogP3