JNJ-42165279 - Moligand™, ≥98% , Inhibitor of Fatty acid amide hydrolase, CAS No.1346528-50-4, Inhibitor of Fatty acid amide hydrolase

CAS: 1346528-50-4 Cat. No.: J412423 Molecular Weight: 410.8 EC Number: 869-257-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

Tox21_302191 | 1346528-50-4 | US9688664, 1 | AH2E5UQ11Y | DTXSID501045937 | Example 1 [WO2011139951 A1] | SB19640 | 4-(2,2-difluoro-benzo[1,3]dioxol-5-ylmethyl)-piperazine-1-carboxylic acid (4-chloro-pyridin-3-yl)-amide | JNJ 42165279 | EX-A2790 | GTPL901

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

JNJ-42165279 JNJ-42165279 (JNJ-5279) is an inhibitor of fatty acid amide hydrolase (FAAH) that inhibits recombinant human and rat FAAH with IC50 of 70 nM and 313 nM, respectively.

Targets

recombinant human FAAH (Cell-free assay); recombinant rat FAAH (Cell-free assay) 70 nM; 313 nM

Specifications

Synonyms

Tox21_302191 | 1346528-50-4 | US9688664, 1 | AH2E5UQ11Y | DTXSID501045937 | Example 1 [WO2011139951 A1] | SB19640 | 4-(2, 2-difluoro-benzo[1, 3]dioxol-5-ylmethyl)-piperazine-1-carboxylic acid (4-chloro-pyridin-3-yl)-amide | JNJ 42165279 | EX-A2790 | GTPL901

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

JNJ-42165279 (JNJ-5279) is an inhibitor of fatty acid amide hydrolase (FAAH) that inhibits recombinant human and rat FAAH with IC50 of 70 nM and 313 nM, respectively.

Storage

Protected from light, 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 Fatty acid amide hydrolase

Purity

≥98%

Product Properties

• ALogP: 4.009
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504771322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771322
• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
• IUPAC Name: N-(4-chloropyridin-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
• InChIKey: YWGYNGCRVZLMCS-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
• Isomeric SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
• Alternate CAS: 1346528-50-4
• MeSH Entry Terms: 1-piperazinecarboxamide, N-(4-chloro-3-pyridinyl)-4-((2,2-difluoro-1,3-benzodioxol-5-yl)methyl)-;JNJ-42165279;N-(4-chloro-3-pyridinyl)-4-((2,2-difluoro-1,3-benzodioxol-5-yl)methyl)-1-piperazinecarboxamide
• Molecular Weight: 410.8
• Reaxy-Rn: 21953987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21953987&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: Piperazine carboxamides N-alkylpiperazines Aralkylamines Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Ureas Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperazine-1-carboxamide - Benzodioxole - Aralkylamine - N-alkylpiperazine - Benzenoid - Pyridine - Piperazine - 1,4-diazinane - Aryl halide - Aryl chloride - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - 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)

FAAH Tchem Fatty-acid amide hydrolase 1 (2 Activities)

Discover Target: FAAH

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

HepG2 (196354 Activities)

Explore this target

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

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: Solubility (25°C) In vitro DMSO: 82 mg/mL (199.61 mM); Ethanol: 82 mg/mL (199.61 mM); Water: Insoluble
• Sensitivity: light sensitive
• DMSO(mg / mL) Max Solubility: 82
• DMSO(mM) Max Solubility: 199.610516066212
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 410.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 410.096 Da
• Monoisotopic Mass: 410.096 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 565.000
• 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