Vortioxetine - Moligand™, 10mM in DMSO , Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERT

CAS: 508233-74-7 Cat. No.: V424374 分子式: C₁₈H₂₂N₂S 分子量: 298.45 EC番号: 823-919-6 PubChem CID: 9966051

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine | VORTIOXETINE [INN] | FS-3517 | 1-[2-(2,4-dimethylphenylsulfanyl)ph

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Vortioxetine (Lu AA21004) is a multimodal serotonergic agent, inhibits 5-HT1A, 5-HT1B, 5-HT3A, 5-HT7 receptor and SERT with IC50 of 15 nM, 33 nM, 3.7 nM, 19 nM and 1.6 nM, respectively. IC50 Value: 15nM (5-HT1A); 33nM (5-HT1B); 3.7nM(5-HT3A); 19nM (5-HT7); 1.6 nM(SERT) Target: 5-HT receptor

Specifications

同義語

Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine | VORTIOXETINE [INN] | FS-3517 | 1-[2-(2,4-dimethylphenylsulfanyl)ph

仕様と純度

Moligand™, 10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST, ANTAGONIST, INHIBITOR

作用メカニズム

Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERT

名前と識別子

パブケム・シド

528767704

カノニカル・スマイル

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C

IUPAC Name

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

InChIKey

YQNWZWMKLDQSAC-UHFFFAOYSA-N

INCHI

1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

異性体SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C

代替CAS番号

508233-74-7

PubChem CID

9966051

MeSH用語

1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine;brintellix;Lu AA21004;Lu-AA21004;LuAA21004;vortioxetine;vortioxetine hydrobromide

分子量

298.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylthioethers m-Xylenes Thiophenol ethers Dialkylarylamines Aniline and substituted anilines Sulfenyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Diarylthioether - Aryl thioether - M-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Thioether - Sulfenyl compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: N-arylpiperazine - aryl sulfide

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

関連ターゲット（人間）

SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

Discover Target: SLC6A4

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)

HTR5A Tchem 5-hydroxytryptamine receptor 5A (1 Activities)

Discover Target: HTR5A

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)

HTR7 Tclin 5-hydroxytryptamine receptor 7 (5 Activities)

Discover Target: HTR7

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 (5 Activities)

Discover Target: HTR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR3A Tclin 5-hydroxytryptamine receptor 3A (1 Activities)

Discover Target: HTR3A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 分子量: 298.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.15 Da
• Monoisotopic Mass: 298.15 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 316.000
• 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