perospirone - Moligand™, 10mM in DMSO , Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor, CAS No.150915-41-6, Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor

CAS: 150915-41-6 Cat. No.: P421788 Formule: C₂₃H₃₀N₄O₂S Poids moléculaire: 426.57 Numéro CE: 889-491-8 PubChem CID: 115368

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

cis-N-[4-[4-(1,2-benzisothiazole-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide | HMS3715H10 | SCHEMBL120579 | Lullan | CHEBI:94777 | (3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;Perosp

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

cis-N-[4-[4-(1,2-benzisothiazole-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide | HMS3715H10 | SCHEMBL120579 | Lullan | CHEBI:94777 | (3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;Perosp

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

ANTAGONIST

Mécanisme d'action

Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor

Noms et identifiants

Pubchem Sid

528768726

Sourires canoniques

C1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

IUPAC Name

(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

InChIKey

FBVFZWUMDDXLLG-HDICACEKSA-N

INCHI

1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+

Isomères SMILES

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

CAS alternatif

150915-41-6,129273-38-7

PubChem CID

115368

Termes d'entrée MeSH

2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-1H-isoindole-1,3-(2H)-dione;perospirone;SM 9018;SM-9018

Poids moléculaire

426.57

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: Isoindolones Benzothiazoles Isoindoles Dialkylarylamines N-alkylpiperazines Aminothiazoles Benzenoids Pyrrolidine-2-ones Imidolactams N-substituted carboxylic acid imides N-alkylpyrrolidines Heteroaromatic compounds Dicarboximides Amino acids and derivatives Lactams Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Isoindolone - 1,2-benzothiazole - Isoindoline - Isoindole - Isoindole or derivatives - Dialkylarylamine - N-alkylpiperazine - 1,2-thiazolamine - Carboxylic acid imide, n-substituted - Imidolactam - Benzenoid - N-alkylpyrrolidine - Pyrrolidone - 2-pyrrolidone - Azole - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Pyrrolidine - Thiazole - Lactam - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - 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

• Point de fusion (°C): 84-88° C
• Poids moléculaire: 426.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 426.209 Da
• Monoisotopic Mass: 426.209 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 615.000
• 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