Lurasidone Hydrochloride - ≥99% , Dopamine D2 receptor antagonist, CAS No.367514-88-3, Dopamine D2 receptor antagonist

CAS: 367514-88-3 Cat. No.: L303563 Molecular Weight: 529.14 EC Number: 682-423-6

GRADE & PURITY ≥99%

Synonyms

(3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzisothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione monohydrochloride | AS-35074 | (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cycloh

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3aR, 4S, 7R, 7aS)-2-((1R, 2R)-2-(4-(1, 2-Benzisothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4, 7-methano-2H-isoindole-1, 3-dione monohydrochloride | AS-35074 | (1R, 2S, 6R, 7S)-4-{[(1R, 2R)-2-{[4-(1, 2-benzothiazol-3-yl)piperazin-1-yl]methyl}cycloh

Specifications & Purity

≥99%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Dopamine D2 receptor antagonist

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504766198
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766198
• Canonical Smiles: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O.Cl
• IUPAC Name: (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
• InChIKey: NEKCRUIRPWNMLK-SCIYSFAVSA-N
• INCHI: 1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O.Cl
• Molecular Weight: 529.14
• Reaxy-Rn: 24756322
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24756322&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Aromatic monoterpenoids Isoindolones Benzothiazoles Dialkylarylamines N-alkylpiperazines Aminothiazoles Benzenoids Pyrrolidine-2-ones Imidolactams N-substituted carboxylic acid imides N-alkylpyrrolidines Heteroaromatic compounds Dicarboximides Lactams Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Aromatic monoterpenoid - Isoindolone - Monoterpenoid - Norbornane monoterpenoid - 1,2-benzothiazole - Isoindoline - Isoindole or derivatives - Dialkylarylamine - N-alkylpiperazine - 1,2-thiazolamine - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Imidolactam - Azole - Thiazole - Carboxylic acid imide - Pyrrolidine - Dicarboximide - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Lactam - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Hydrochloride - 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: hydrochloride

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in H2O; insoluble in EtOH; ≥11.11 mg/mL in DMSO with gentle warming
• Sensitivity: Light & Moisture sensitive
• Melt Point(°C): 198-205°C
• Molecular Weight: 529.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 528.233 Da
• Monoisotopic Mass: 528.233 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 804.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 2

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