JJKK 048 - Moligand™, ≥98%(HPLC) , Inhibitor of Monoacylglycerol lipase, CAS No.1515855-97-6, Inhibitor of Monoacylglycerol lipase

CAS: 1515855-97-6 Cat. No.: J286608 Molecular Weight: 434.44

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-[Bis(1,3-benzodioxol-5-yl)methyl]-1-piperidinyl]-1H-1,2,4-triazol-1-yl-methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-[Bis(1, 3-benzodioxol-5-yl)methyl]-1-piperidinyl]-1H-1, 2, 4-triazol-1-yl-methanone

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective monoacylglycerol lipase (MAGL) inhibitor (IC50= 0.4 nM). Exhibits >13, 000 and ~630-fold selectivity for MAGL over FAAH and ABHD6, respectively. Increases brain levels of 2-arachidonoylglycerol (2-AG) levels in micein vivo. Promotes a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Monoacylglycerol lipase

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
• IUPAC Name: [4-[bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
• InChIKey: CLSNATLUIXZPMV-UHFFFAOYSA-N
• INCHI: 1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
• Isomeric SMILES: C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
• Molecular Weight: 434.44
• Reaxy-Rn: 23558213
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23558213&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Piperidinecarboxamides Benzenoids Triazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 1-piperidinecarboxamide - Piperidinecarboxamide - Piperidine - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Oxacycle - Acetal - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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)

MGLL Tchem Monoglyceride lipase (6 Activities)

Discover Target: MGLL

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

Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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: 43.44, Max Conc. mM: 100
• Molecular Weight: 434.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 434.159 Da
• Monoisotopic Mass: 434.159 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 643.000
• 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