LBP-1 , CAS No.1050478-18-6

CAS: 1050478-18-6 Cat. No.: L669781 Summenformel: C₂₃H₂₉ClN₆O₃ Molekulargewicht: 473 PubChem CID: 25006676

Storage

Room temperature

Specifications

Storage

Room temperature

Aktionsart

AGONIST

Produkteigenschaften

• ALogP: 1.7

Namen und Kennungen

• Kanonisches Lächeln: NC(=O)CN1CCN(CC2=NC(=NO2)C2=CN(CC3CCOCC3)C3=C2C=CC=C3Cl)CC1
• IUPAC Name: 2-[4-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
• InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N
• INCHI: 1S/C23H29ClN6O3/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-32-11-5-16)23-26-21(33-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
• Isomere SMILES: C1COCCC1CN2C=C(C3=C2C(=CC=C3)Cl)C4=NOC(=N4)CN5CCN(CC5)CC(=O)N
• Alternative CAS-Nummer: 1050478-18-6
• PubChem CID: 25006676
• Molekulargewicht: 473

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-piperazineacetamides N-alkylindoles Indoles Aralkylamines N-alkylpiperazines Substituted pyrroles Oxanes Aryl chlorides Benzenoids 1,2,4-oxadiazoles Heteroaromatic compounds Trialkylamines Primary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-alkylindole - N-piperazineacetamide - Indole - Indole or derivatives - Aralkylamine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Oxane - Benzenoid - Piperazine - Substituted pyrrole - 1,2,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Pyrrole - Tertiary amine - Primary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Dialkyl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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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CNR1 Tclin Cannabinoid receptor 1 (2 Activities)

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CNR2 Tchem Cannabinoid receptor 2 (1 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

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Caco-2 (12174 Activities)

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Liver microsomes (16955 Activities)

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Liver (3974 Activities)

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Zugehörige Ziele (nicht menschlich)

Salmonella typhimurium (15756 Activities)

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Rattus norvegicus (775804 Activities)

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Brain (1 Activities)

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Plasma (328 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 473.000 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 472.199 Da
• Monoisotopic Mass: 472.199 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 660.000
• 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

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1050478-18-6, the molecular formula is C23H29ClN6O3, and the molecular weight is 473 g/mol. InChIKey AKWUNZFZIXEOPV-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.