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

CAS: 1355244-02-8 Cat. No.: M287902 Molecular Weight: 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

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC
• Molecular Weight: 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
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 9.77, Max Conc. mM: 20
• Molecular Weight: 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