ML321 - Moligand™ , Antagonist of D 2 receptor, CAS No.M611946, Antagonist of D 2 receptor

CAS: M611946 Cat. No.: M611946 PubChem CID: 57377246

GRADE & PURITY Moligand™

Synonyms

compound 65

Storage

Room temperature

Specifications

Synonyme

compound 65

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of D 2 receptor

Namen und Kennungen

• Kanonisches Lächeln: O=C(c1ccc2c(c1)N(C)C(=O)c1c([S@@]2=O)cccc1)NCCc1cccs1
• IUPAC Name: (11S)-5-methyl-6,11-dioxo-N-(2-thiophen-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• InChIKey: YXLLQNMKIDBOGH-NDEPHWFRSA-N
• INCHI: 1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m0/s1
• Isomere SMILES: CN1C2=C(C=CC(=C2)C(=O)NCCC3=CC=CS3)[S@@](=O)C4=CC=CC=C4C1=O
• PubChem CID: 57377246

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazepines
      • Subclass Dibenzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazepines
• Subclass: Dibenzothiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiazepines
• Alternative Parents: Benzenoids Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Sulfoxides Secondary carboxylic acid amides Lactams Amino acids and derivatives Sulfinyl compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiazepine - Benzenoid - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Sulfoxide - Tertiary amine - Carboxylic acid derivative - Sulfinyl compound - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzothiazepines. These are compounds containing a dibenzothiazepine moiety, which consists of two benzene connected by a thiazepine ring.
• 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

Zugehörige Ziele (menschlich)

DRD2 Tclin D(2) dopamine receptor (3 Activities)

Discover Target: DRD2

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

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

Caco-2 (12174 Activities)

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Liver (3974 Activities)

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Brain (1 Activities)

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

Plasma (328 Activities)

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

Wirkungsmechanismen