methylnaltrexone - Moligand™ , Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor, CAS No.83387-25-1, Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor

CAS: 83387-25-1 Cat. No.: M611834 PubChem CID: 5361918

GRADE & PURITY Moligand™

Synonyms

Morphinan-17-ium-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-, (5alpha,17R)- | Naltrexone MB | SCHEMBL49356 | NCGC00378877-01 | Methylnaltrexone cation | MNTX | MRZ-2663BR | JVLBPIPGETUEET-GAAHOAFPSA-O | Methylnaltrexonium | (5alpha)-

Storage

Room temperature

Specifications

Sinónimos

Morphinan-17-ium-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-, (5alpha,17R)- | Naltrexone MB | SCHEMBL49356 | NCGC00378877-01 | Methylnaltrexone cation | MNTX | MRZ-2663BR | JVLBPIPGETUEET-GAAHOAFPSA-O | Methylnaltrexonium | (5alpha)-

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor

Nombres e identificadores

• Sonrisas canónicas: O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)(C)CC2CC2)ccc1O)O
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-one
• InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
• INCHI: 1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
• Isómeros SMILES: C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6
• PubChem CID: 5361918

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Isoquinolones and derivatives Tetralins Coumarans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Piperidines Tetraalkylammonium salts Tertiary alcohols 1,2-aminoalcohols Ketones Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Isoquinolone - Tetralin - Coumaran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aralkylamine - Piperidine - Cyclic alcohol - Tetraalkylammonium salt - Quaternary ammonium salt - Tertiary alcohol - 1,2-aminoalcohol - Ketone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

Objetivos asociados (humanos)

OPRD1 Tclin Delta-type opioid receptor (1 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa-type opioid receptor (1 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu-type opioid receptor (2 Activities)

Discover Target: OPRM1

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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 356.186 Da
• Monoisotopic Mass: 356.186 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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