GR 103691 - ≥98% , CAS No.162408-66-4

CAS: 162408-66-4 Cat. No.: G344395 Summenformel: C₃₀H₃₅N₃O₃ Molekulargewicht: 485.62

GRADE & PURITY ≥98%

Synonyms

SR-01000597384 | 4'-Acetyl-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-[1,1'-biphenyl]-4-carboxamide | Biomol-NT_000041 | SCHEMBL1156684 | BRD-K50891186-001-01-0 | 4'-acetyl-n-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-[1,1'-biphenyl]-4-carboxamide |

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

GR 103691 ist ein wirksamer und selektiver Rezeptorantagonist des D3DR (Dopamin-D|3|Rezeptor). Es wurde gezeigt, dass GR 103691 eine mehr als 100-fach höhere Selektivität für D3DR (Dopamin D|3|Rezeptor) als für D2DR (Dopamin D|2|Rezeptor) und D4DR (Dopamin D|4|Rezeptor) aufweist.

Specifications

Synonyme

SR-01000597384 | 4'-Acetyl-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-[1,1'-biphenyl]-4-carboxamide | Biomol-NT_000041 | SCHEMBL1156684 | BRD-K50891186-001-01-0 | 4'-acetyl-n-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-[1,1'-biphenyl]-4-carboxamide |

Spezifikationen & Reinheit

≥98%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

ANTAGONIST

Reinheit

≥98%

Produkteigenschaften

pKa

pKa: 7.87

Ki-Daten

D3DR: Ki= 0.32 nM (human)

Namen und Kennungen

Pubchem Sid

504762951

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762951

Kanonisches Lächeln

CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC

IUPAC Name

4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

InChIKey

JARNORYOPMINDY-UHFFFAOYSA-N

INCHI

1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)

Isomere SMILES

CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC

WGK Deutschland

3

Molekulargewicht

485.62

Reaxy-Rn

8367224

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8367224&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Biphenyls and derivatives N-arylpiperazines Phenylpiperazines Aminophenyl ethers Benzamides Methoxyanilines Acetophenones Methoxybenzenes Aryl alkyl ketones Dialkylarylamines Benzoyl derivatives Anisoles Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Biphenyl - Phenylpiperazine - N-arylpiperazine - Acetophenone - Benzamide - Benzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Anisole - Aniline or substituted anilines - Dialkylarylamine - Methoxybenzene - Aryl alkyl ketone - Benzoyl - Tertiary aliphatic/aromatic amine - Phenoxy compound - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

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

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

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

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

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (>5 mg/ml at 60° C).
• Brechungsindex: n20D1.58 (Predicted)
• Siedepunkt (°C): ~688.72° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): ~294.22° C (Predicted)
• Molekulargewicht: 485.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 485.268 Da
• Monoisotopic Mass: 485.268 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 677.000
• 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

Häufig gestellte Fragen

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 162408-66-4, the molecular formula is C30H35N3O3, and the molecular weight is 485.62 g/mol. InChIKey JARNORYOPMINDY-UHFFFAOYSA-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.