ADX-47273 - Moligand™, ≥98% , Allosteric modulator of mGlu 5 receptor, CAS No.851881-60-2, Allosteric modulator of mGlu 5 receptor

CAS: 851881-60-2 Cat. No.: A129508 Molecular Weight: 369.36 EC Number: 195-480-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

4C4P7L0W63 | ADX 47273 | (S)-(4-fluorophenyl)(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)methanone | HMS3884J14 | BCP9000240 | DivK1c_001218 | SW219378-1 | ADX47273 | ADX-47273 | EX-A1123 | NCGC00346722-01 | s2690 | CCG-268283 | (S)-(4-Fluo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4C4P7L0W63 | ADX 47273 | (S)-(4-fluorophenyl)(3-(3-(4-fluorophenyl)-1, 2, 4-oxadiazol-5-yl)piperidin-1-yl)methanone | HMS3884J14 | BCP9000240 | DivK1c_001218 | SW219378-1 | ADX47273 | ADX-47273 | EX-A1123 | NCGC00346722-01 | s2690 | CCG-268283 | (S)-(4-Fluo

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ADX-47273 is a brain-penetrating, potent and selective metabotropic glutamate receptor 5 (mGlu5; mGluR5) positive allosteric modulator (PAM) that enhances glutamate-stimulated Ca2+ response in rat cortical astrocytes (EC50 = 170 nM, Emax = 380%; [glutamat

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of mGlu 5 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766362
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766362
• Canonical Smiles: C1CC(CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
• IUPAC Name: (4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
• InChIKey: VXQCCZHCFBHTTD-HNNXBMFYSA-N
• INCHI: 1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1
• Isomeric SMILES: C1C[C@@H](CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
• Molecular Weight: 369.36
• Reaxy-Rn: 12327386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12327386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phenyloxadiazoles 4-halobenzoic acids and derivatives Benzamides Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Phenyl-1,2,4-oxadiazole - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - N-acyl-piperidine - Benzamide - Benzoic acid or derivatives - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Piperidine - 1,2,4-oxadiazole - Tertiary carboxylic acid amide - Oxadiazole - Heteroaromatic compound - Azole - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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)

GRM5 Tchem Metabotropic glutamate receptor 5 (4 Activities)

Discover Target: GRM5

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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: DMSO 74 mg/mL Water <1 mg/mL Ethanol 30 mg/mL
• Molecular Weight: 369.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 369.129 Da
• Monoisotopic Mass: 369.129 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 507.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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