Asenapine - 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 Formule: C₁₇H₁₆ClNO Poids moléculaire: 285.77 Numéro 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Asenapine(Org 5222) inhibits adrenergic receptor (α1, α2A, α2B, α2C) with Ki of 0.25-1.2 nM and also inhibits 5-HT receptor (1A, 1B, 2A, 2B, 2C, 5A, 6, 7) with Ki of 0.03-4.0 nM.

Specifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥96%

Mécanismes biochimiques et physiologiques

Asenapine is a new atypical antipsychotic developed for the treatment of schizophrenia and acute mania associated with bipolar disorder. Asenapine shows high affinity (pKi) for numerous receptors, including the serotonin 5-HT1A (8.6), 5-H

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST, ANTAGONIST

Mécanisme d'action

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

Pureté

≥96%

Noms et identifiants

• Pubchem Sid: 528776288
• Sourires canoniques: 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
• Isomères SMILES: CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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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)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 50 mg/mL (174.97 mM; Need ultrasonic) H2O : < 0.1 mg/mL (insoluble)
• Poids moléculaire: 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