samidorphan - Moligand™ , Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor, CAS No.852626-89-2, Antagonist of δ receptor;Antagonist of κ receptor;Antagonist of μ receptor

CAS: 852626-89-2 Cat. No.: S613401 PubChem CID: 11667832

GRAU & PUREZA Moligand™

Synonyms

17-(Cyclopropylmethyl)-4,14-dihydroxy-6-oxomorphinan-3-carboxamide|ALKS 33|Lybalvi (olanzapine + samidorphan)|Morphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,14-dihydroxy-6-oxo-|2-(2-Oxo-3-indolinyl)acetic acid|Samidorphan [USAN:INN]|17-cyclopropylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide|ALKS-5461 COMPONENT SAMIDORPHAN|(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide|Samidorphan (USAN)|ALKS33|ALKS-33|Samidorphan [USAN]|CCDC 710249, HCl salt|(4bR,8aS,9R)-11-(cyclopropylmethyl)-4,8a-dihydroxy-6-oxo-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epiminoethano)phenanthrene-3-carboxamide|SAMIDORPHAN|SAMIDORPHAN [INN]|Oxamic acid, (carboxymethyl)- (7CI,8CI); N-Oxaloglycine; N-Oxalylglycine; Oxalylglycine

Storage

Room temperature

Especificações

Sinónimos

17-(Cyclopropylmethyl)-4,14-dihydroxy-6-oxomorphinan-3-carboxamide | ALKS 33 | Lybalvi (olanzapine + samidorphan) | Morphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,14-dihydroxy-6-oxo- | 2-(2-Oxo-3-indolinyl)acetic acid | Samidorphan [USAN:INN] | 17-cyclopropylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]hep Show more

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

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

Nomes e identificadores

Sorrisos canónicos

O=C1CC[C@@]2([C@@]3(C1)CCN([C@@H]2Cc1c3c(O)c(cc1)C(=O)N)CC1CC1)O

IUPAC Name

(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

InChIKey

RYIDHLJADOKWFM-MAODMQOUSA-N

INCHI

1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1

SMILES isoméricas

C1CC1CN2CC[C@]34CC(=O)CC[C@]3([C@H]2CC5=C4C(=C(C=C5)C(=O)N)O)O

PubChem CID

11667832

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenecarboxamides Benzazocines Isoquinolones and derivatives Tetralins Salicylic acid and derivatives 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Piperidines Vinylogous acids Tertiary alcohols Trialkylamines Cyclic ketones Cyclic alcohols and derivatives 1,2-aminoalcohols Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Benzazocine - Isoquinolone - Salicylic acid or derivatives - Tetralin - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Piperidine - Cyclic alcohol - Vinylogous acid - Tertiary alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Ketone - Primary carboxylic acid amide - Cyclic ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (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 (1 Activities)

Discover Target: OPRM1

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

Propriedades químicas e físicas

• Peso molecular: 370.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 370.189 Da
• Monoisotopic Mass: 370.189 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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