lumateperone Tosylate - ≥98% , CAS No.1187020-80-9

CAS: 1187020-80-9 Cat. No.: L299510 Formule: C₂₄H₂₈FN₃O.C₇H₈O₃S Poids moléculaire: 565.7 Numéro CE: 827-249-5

GRADE & PURITY ≥98%

Synonyms

1187020-80-9 | A858354 | DTXSID701026210 | ITI 007 | JIE88N006O | Lumateperone(iti-007) | 1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid | Caplyta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Lumateperone Tosylate is a 5-HT2A receptor antagonist (Ki = 0.54 nM), a partial agonist of presynaptic D2 receptors and an antagonist of postsynaptic D2 receptors (Ki = 32 nM), and a SERT blocker (Ki = 61 nM).

Specifications

Synonymes

1187020-80-9 | A858354 | DTXSID701026210 | ITI 007 | JIE88N006O | Lumateperone(iti-007) | 1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid | Caplyta

Spécifications et pureté

≥98%

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.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504770327
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770327
• Sourires canoniques: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
• IUPAC Name: 1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
• InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
• INCHI: 1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1
• Isomères SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
• Poids moléculaire: 565.7
• Reaxy-Rn: 59953965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59953965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: p-Methylbenzenesulfonates Butyrophenones Phenylbutylamines Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Indoles and derivatives Aryl alkyl ketones Dialkylarylamines Benzoyl derivatives Fluorobenzenes Aralkylamines Gamma-amino ketones Aryl fluorides Piperidines Organosulfonic acids Sulfonyls Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Indole or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Dialkylarylamine - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aralkylamine - Toluene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Gamma-aminoketone - Aryl fluoride - Piperidine - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Cibles associées (humaines)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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

Homo sapiens (32628 Activities)

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

HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)

Discover Target: HTR2A

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

Cibles associées (non humaines)

Rattus norvegicus (775804 Activities)

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MDCK (10148 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 250 mg/mL (441.93 mM)
• Poids moléculaire: 565.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 565.241 Da
• Monoisotopic Mass: 565.241 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 799.000
• 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: 2

XLogP3

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1187020-80-9, the molecular formula is C31H36FN3O4S, and the molecular weight is 565.7 g/mol. InChIKey LHAPOGAFBLSJJQ-GUTACTQSSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.