ML 190 - ≥98%(HPLC) , CAS No.1355244-02-8

CAS: 1355244-02-8 Cat. No.: M287902 Formule: C₂₇H₃₂N₆O₃ Poids moléculaire: 488.58

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[3-[4-(4-Methoxyphenyl)-1-piperazinyl]propyl]-1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazine-5(6H)-acetamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

N-[3-[4-(4-Methoxyphenyl)-1-piperazinyl]propyl]-1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazine-5(6H)-acetamide

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Selectiveκopioid receptor (KOP) antagonist (IC50= 120 nM in aβ-arrestin assay); displays >267-fold selectivity overμandδopioid receptors.

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Pureté

≥98%(HPLC)

Noms et identifiants

• Sourires canoniques: CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC
• IUPAC Name: N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(13-methyl-7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-yl)acetamide
• InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
• INCHI: 1S/C27H32N6O3/c1-20-10-12-29-26-25(20)32-14-3-5-23(32)27(35)33(26)19-24(34)28-11-4-13-30-15-17-31(18-16-30)21-6-8-22(36-2)9-7-21/h3,5-10,12,14H,4,11,13,15-19H2,1-2H3,(H,28,34)
• Isomères SMILES: CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC
• Poids moléculaire: 488.58
• Reaxy-Rn: 23501782
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23501782&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Pyridopyrazines Aminophenyl ethers Pyrrolopyrazines Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Methylpyridines N-alkylpiperazines Pyrazines Heteroaromatic compounds Pyrroles Lactams Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Pyridopyrazine - Aminophenyl ether - Methoxyaniline - Pyrrolopyrazine - Anisole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Phenoxy compound - Phenol ether - N-alkylpiperazine - Alkyl aryl ether - Methylpyridine - Pyridine - Monocyclic benzene moiety - Pyrazine - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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

Cibles associées (humaines)

OPRK1 Tclin Kappa-type opioid receptor (3 Activities)

Discover Target: OPRK1

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

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

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

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 9.77, Max Conc. mM: 20
• Poids moléculaire: 488.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 488.254 Da
• Monoisotopic Mass: 488.254 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 752.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 1355244-02-8, the molecular formula is C27H32N6O3, and the molecular weight is 488.58 g/mol. InChIKey PMTIWRPLQBVEMR-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.