KML 29 - Moligand™, ≥96% , Inhibitor of Monoacylglycerol lipase, CAS No.1380424-42-9, Inhibitor of Monoacylglycerol lipase

CAS: 1380424-42-9 Cat. No.: K287859 Molecular Weight: 549.42

GRADE & PURITY Moligand™, ≥96%

Synonyms

US9133148, 1a | 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate | KML 29 | 4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester | AKOS02

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

KML29 is an extremely selective, orally active and irreversible inhibitor of MAGL with IC50 of 15 nM, 43 nM and 5.9 nM for mouse, rat and human MAGL, respectively.

Specifications

Synonyms

US9133148, 1a | 1, 1, 1, 3, 3, 3-hexafluoropropan-2-yl 4-[bis(1, 3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate | KML 29 | 4-[Bis(1, 3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 2, 2, 2-trifluoro-1-(trifluoromethyl)ethyl ester | AKOS02

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

Highly selective and potent monoacylglycerol lipase (MAGL) inhibitor. Exhibits potent inhibition of human, mouse and rat MAGL (IC50values are 5.9, 15 and 43 nM, respectively). Exhibits no detectable inhibition of FAAH (IC50> 50000 nM). Potently and select

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

≥96%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC(C(F)(F)F)C(F)(F)F
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
• InChIKey: SXHQLPHDBLTFPM-UHFFFAOYSA-N
• INCHI: 1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
• Isomeric SMILES: C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC(C(F)(F)F)C(F)(F)F
• Alternate CAS: 1380424-42-9
• MeSH Entry Terms: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(bis(benzo(d)(1,3)dioxol-5-yl)(hydroxy)methyl)piperidine-1-carboxylate;KML29 compound
• Molecular Weight: 549.42
• Reaxy-Rn: 22918742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22918742&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: Piperidinecarboxylic acids Benzenoids Tertiary alcohols Carbamate esters Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Piperidinecarboxylic acid - Piperidine - Benzenoid - Tertiary alcohol - Carbamic acid ester - Acetal - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic alcohol - Alcohol - Alkyl fluoride - 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 (4 Activities)

Discover Target: MGLL

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 54.94, Max Conc. mM: 100
• Molecular Weight: 549.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 549.122 Da
• Monoisotopic Mass: 549.122 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 803.000
• 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