LML134 - ≥98% , CAS No.1542135-76-1

CAS: 1542135-76-1 Cat. No.: L412557 Formula: C₁₉H₂₉N₅O₃ Peso molecolare: 375.47

QUALITÀ & PUREZZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

LML134 is an orally active and highly selective inverse agonist of Histamine 3 receptor (H3R) with Ki of 0.3 nM and 12 nM for hH3R cAMP and hH3R bdg, respectively. LML134 has the potential for excessive sleep disorders.

Specifiche

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

LML134 is an orally active and highly selective inverse agonist of Histamine 3 receptor (H3R) with Ki of 0.3 nM and 12 nM for hH3R cAMP and hH3R bdg, respectively. LML134 has the potential for excessive sleep disorders.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

AGONIST

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528765298

Sorrisi canonici

CN1C(=O)C=CC(=N1)N2CCC(CC2)OC(=O)N3CCN(CC3)C4CCC4

IUPAC Name

[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate

InChIKey

BVUJMFFRMZRNAT-UHFFFAOYSA-N

INCHI

1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3

Isomeri SMILES

CN1C(=O)C=CC(=N1)N2CCC(CC2)OC(=O)N3CCN(CC3)C4CCC4

Peso molecolare

375.47

Reaxy-Rn

26571678

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26571678&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Dialkylarylamines Pyridazinones N-alkylpiperazines Aminopyridazines Piperidines Imidolactams Heteroaromatic compounds Carbamate esters Trialkylamines Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridazine - Pyridazinone - N-alkylpiperazine - Piperidine - Pyridazine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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

Obiettivi associati (umani)

HRH3 Tclin Histamine H3 receptor (2 Activities)

Discover Target: HRH3

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 375.500 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 375.227 Da
• Monoisotopic Mass: 375.227 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 629.000
• 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