Asenapina - Moligand™, ≥96% , Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor, CAS No.65576-45-6, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor

CAS: 65576-45-6 Cat. No.: A127318 Fórmula: C₁₇H₁₆ClNO Peso molecular: 285.77 Número CE: 265-829-4

GRADE & PURITY Moligand™, ≥96%

Synonyms

CHEBI:71253 | AB01274757_02 | (S,S)-asenapine | ASENAPINE [INN] | DTXCID3028974 | rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole | (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz | 1H-Diben

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

A asenapina (Org 5222) inibe o recetor adrenérgico (α1, α2A, α2B, α2C) com Ki de 0,25-1,2 nM e também inibe o recetor 5-HT (1A, 1B, 2A, 2B, 2C, 5A, 6, 7) com Ki de 0,03-4,0 nM.

Specifications

Sinónimos

CHEBI:71253 | AB01274757_02 | (S,S)-asenapine | ASENAPINE [INN] | DTXCID3028974 | rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole | (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz | 1H-Diben

Especificações e pureza

Moligand™, ≥96%

Mecanismos bioquímicos e fisiológicos

A asenapina é um novo antipsicótico atípico desenvolvido para o tratamento da esquizofrenia e da mania aguda associada à perturbação bipolar. A asenapina apresenta uma elevada afinidade (pKi) para numerosos receptores, incluindo os recept

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

AGONIST, ANTAGONIST

Mecanismo de ação

Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor

Pureza

≥96%

Nomes e identificadores

• Pubchem Sid: 528776288
• Sorrisos canónicos: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• IUPAC Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
• InChIKey: VSWBSWWIRNCQIJ-HUUCEWRRSA-N
• INCHI: 1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1
• SMILES isoméricas: CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• Peso molecular: 285.77
• Reaxy-Rn: 15016507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15016507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Diarylethers Aralkylamines N-alkylpyrrolidines Benzenoids Aryl chlorides Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Diaryl ether - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
• External Descriptors: 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole

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)

DRD1 Tclin D(1A) dopamine receptor (1 Activities)

Discover Target: DRD1

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

DRD2 Tclin D(2) dopamine receptor (2 Activities)

Discover Target: DRD2

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

DRD4 Tchem D(4) dopamine receptor (1 Activities)

Discover Target: DRD4

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

HRH1 Tclin Histamine H1 receptor (2 Activities)

Discover Target: HRH1

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

DRD3 Tclin D(3) dopamine receptor (1 Activities)

Discover Target: DRD3

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

HTR1B Tclin 5-hydroxytryptamine receptor 1B (1 Activities)

Discover Target: HTR1B

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

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR1E Tchem 5-hydroxytryptamine receptor 1E (1 Activities)

Discover Target: HTR1E

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (0 Activities)

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

Discover Target: DRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 50 mg/mL (174.97 mM; Need ultrasonic) H2O : < 0.1 mg/mL (insoluble)
• Peso molecular: 285.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 285.092 Da
• Monoisotopic Mass: 285.092 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• 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: 1