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 분자식: C₃₁H₄₁ClFNO₃ 분자량: 530.13 EC 번호: 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

개요

Haloperidol Decanoate is an antipsychotic and antidyskinetic agent.

Specifications

동의어

[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

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

작동 메커니즘

D2-like dopamine receptor inverse agonist

순수함

≥98%

제품 특성

• ALogP: 7.9

이름과 식별자

• Pubchem Sid: 504753670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753670
• 정식 스마일: 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
• 이성체 SMILES: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
• 분자량: 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
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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