brexpiprazole - Moligand™, 10mM in DMSO , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.913611-97-9, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 913611-97-9 Cat. No.: B426898 Formule: C₂₅H₂₇N₃O₂S Poids moléculaire: 433.57 Numéro CE: 811-628-7

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BREXPIPRAZOLE|913611-97-9|OPC-34712|Rexulti|7-(4-(4-(Benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one|OPC 34712|Rxulti|UNII-2J3YBM1K8C|2J3YBM1K8C|Brexpiprazole-d8|7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one|Brexpip

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

BREXPIPRAZOLE | 913611-97-9 | OPC-34712 | Rexulti | 7-(4-(4-(Benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one | OPC 34712 | Rxulti | UNII-2J3YBM1K8C | 2J3YBM1K8C | Brexpiprazole-d8 | 7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one | Brexpip

Spécifications et pureté

Moligand™, 10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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, PARTIAL AGONIST

Mécanisme d'action

Serotonin 2a (5-HT2a) receptor antagonist

Propriétés du produit

• ALogP: 4.7

Noms et identifiants

• Pubchem Sid: 528769972
• Sourires canoniques: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
• IUPAC Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
• InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
• INCHI: 1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
• Isomères SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
• Poids moléculaire: 433.57
• Reaxy-Rn: 12738161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12738161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Hydroquinolones Hydroquinolines 1-benzothiophenes Dialkylarylamines N-alkylpiperazines Pyridinones Alkyl aryl ethers Benzenoids Thiophenes Heteroaromatic compounds Lactams Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Dihydroquinolone - Dihydroquinoline - Quinoline - Benzothiophene - 1-benzothiophene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Pyridinone - N-alkylpiperazine - Pyridine - Benzenoid - Heteroaromatic compound - Thiophene - Lactam - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 433.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 433.182 Da
• Monoisotopic Mass: 433.182 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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