NNC 63-0532 - ≥98%(HPLC) , CAS No.250685-44-0

CAS: 250685-44-0 Cat. No.: N288122 Summenformel: C₂₇H₂₉N₃O₃ Molekulargewicht: 443.54

QUALITÄT & REINHEIT ≥98%(HPLC)

Synonyms

(8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester | AQMPIDSGLFVVPL-UHFFFAOYSA-N | UNII-73663SY1DT | 73663SY1DT | J-015801 | (8-naphtalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spezifikationen

Synonyme

(8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester | AQMPIDSGLFVVPL-UHFFFAOYSA-N | UNII-73663SY1DT | 73663SY1DT | J-015801 | (8-naphtalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Potent non-peptide agonist for the NOP receptor (EC50= 305 nM, Ki= 7.3 nM); ~ 12-fold selective over other receptors. Centrally active following systemic administrationin vivo.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

AGONIST

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

528766299

Kanonisches Lächeln

COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5

IUPAC Name

methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

InChIKey

AQMPIDSGLFVVPL-UHFFFAOYSA-N

INCHI

1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3

Isomere SMILES

COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5

Molekulargewicht

443.54

Reaxy-Rn

13750987

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13750987&ln=

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 esters

• 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 esters
• Alternative Parents: Phenylimidazolidines Naphthalenes Azaspirodecane derivatives Aniline and substituted anilines Dialkylarylamines Aralkylamines Piperidines Imidazolidinones Tertiary carboxylic acid amides Methyl esters Trialkylamines Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Phenylimidazolidine - Azaspirodecane - Naphthalene - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Piperidine - Imidazolidine - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester 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

Zugehörige Ziele (menschlich)

OPRL1 Tchem Nociceptin receptor (2 Activities)

Discover Target: OPRL1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

OPRL1 Tchem Nociceptin receptor (3823 Activities)

Discover Target: OPRL1

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

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:ethanol, Max Conc. mg/mL: 2.22, Max Conc. mM: 5; Solvent:DMSO, Max Conc. mg/mL: 22.18, Max Conc. mM: 50
• Molekulargewicht: 443.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 443.221 Da
• Monoisotopic Mass: 443.221 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 699.000
• 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