CGP 54626 hydrochloride - ≥96%(HPLC) , CAS No.149184-21-4

CAS: 149184-21-4 Cat. No.: C286639 Molecular Weight: 444.76 PubChem CID: 197583

GRADE & PURITY ≥96%(HPLC)

Synonyms

SCHEMBL8751311 | AKOS024456379 | SR-01000597853 | HY-101378 | CGP-54626 HCl |

[S-(R*,R*)]-[3-[[1-(3,4-Dichlorophenyl)ethyl]amino]-2-hydroxypropyl](cyclohexylmethyl) phosphinic acid

| CGP54626 hydrochloride;CGP-54626 hydrochloride;CGP 54626A;CGP5462

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CGP 54626 hydrochloride is a selective antagonist of GABAB receptor with an IC50 value of 4 nM. CGP 54626 (hydrochloride) can be used to investigate the role of GABAB receptors in neurological signaling.

Specifications

Synonyms

SCHEMBL8751311 | AKOS024456379 | SR-01000597853 | HY-101378 | CGP-54626 HCl |

[S-(R*, R*)]-[3-[[1-(3, 4-Dichlorophenyl)ethyl]amino]-2-hydroxypropyl](cyclohexylmethyl) phosphinic acid

| CGP54626 hydrochloride;CGP-54626 hydrochloride;CGP 54626A;CGP5462

Specifications & Purity

≥96%(HPLC)

Biochemical and Physiological Mechanisms

CGP-54626 is an orally available, potent selective GABAB receptor antagonist with an IC50 of 4 nM that binds to orthosteric site of (Kd = 33.1 nM) GABA(B)-R1. CGP 54626 decreases a sensitivity to ethanol in Drosophila melanogaster model.

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

≥96%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O.Cl
• IUPAC Name: cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochloride
• InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
• INCHI: 1S/C18H28Cl2NO3P.ClH/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24);1H/t13-,16-;/m0./s1
• Isomeric SMILES: C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O.Cl
• PubChem CID: 197583
• Molecular Weight: 444.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organophosphorus compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Hydrochloride - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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)

GABBR1 Tclin Gamma-aminobutyric acid type B receptor subunit 1 (2 Activities)

Discover Target: GABBR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 22.24, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 4.45, Max Conc. mM: 10 with gentle warming
• Molecular Weight: 444.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 443.095 Da
• Monoisotopic Mass: 443.095 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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: 2

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