Haloperidol decanoate - ≥98% , D2-like dopamine receptor inverse agonist, CAS No.74050-97-8, D2-like dopamine receptor inverse agonist

CAS: 74050-97-8 Cat. No.: H345251 分子式: C₃₁H₄₁ClFNO₃ 分子量: 530.13 EC番号: 277-679-7

GRADE & PURITY ≥98%

Synonyms

[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate | HALOPERIDOL DECANOATE [WHO-DD] | KS-1419 | Haldol decanoas | HALOPERIDOL DECANOATE [MART.] | HALOPERIDOL DECANOATE [USP IMPURITY] | CHEBI:31664 | HY-107969 | UNII-AC20PJ4101

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Haloperidol Decanoate is an antipsychotic and antidyskinetic agent.

Specifications

同義語

[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate | HALOPERIDOL DECANOATE [WHO-DD] | KS-1419 | Haldol decanoas | HALOPERIDOL DECANOATE [MART.] | HALOPERIDOL DECANOATE [USP IMPURITY] | CHEBI:31664 | HY-107969 | UNII-AC20PJ4101

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

アクションタイプ

ANTAGONIST

作用メカニズム

D2-like dopamine receptor inverse agonist

純度

≥98%

製品の性質

• ALogP: 7.9

名前と識別子

• パブケム・シド: 504753670
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504753670
• カノニカル・スマイル: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
• IUPAC Name: [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
• InChIKey: GUTXTARXLVFHDK-UHFFFAOYSA-N
• INCHI: 1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
• 異性体SMILES: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
• 分子量: 530.13
• Reaxy-Rn: 6758018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6758018&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperidines Phenylbutylamines Butyrophenones Benzyloxycarbonyls Aryl alkyl ketones Benzoyl derivatives Aralkylamines Fluorobenzenes Fatty acid esters Chlorobenzenes Aryl chlorides Aryl fluorides Gamma-amino ketones Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperidine - Butyrophenone - Phenylbutylamine - Benzyloxycarbonyl - Benzoyl - Aryl alkyl ketone - Aralkylamine - Chlorobenzene - Fatty acid ester - Fluorobenzene - Halobenzene - Benzenoid - Gamma-aminoketone - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Fatty acyl - Piperidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

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

Discover Target: DRD2

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

DRD4 Tchem D(4) dopamine receptor (1 Activities)

Discover Target: DRD4

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

DRD3 Tclin D(3) dopamine receptor (1 Activities)

Discover Target: DRD3

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

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

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

Homo sapiens (32628 Activities)

Explore this target

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 530.100 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 529.276 Da
• Monoisotopic Mass: 529.276 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 665.000
• 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