ONC212 - Moligand™, ≥98% , Agonist of GPR132, CAS No.1807861-48-8, Agonist of GPR132

CAS: 1807861-48-8 Cat. No.: O401720 Molecular Weight: 440.46

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

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

AGONIST

Mechanism of action

Agonist of GPR132

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772998
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772998
• Canonical Smiles: C1CN(CC2=C1N3CCN=C3N(C2=O)CC4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5
• IUPAC Name: 11-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• InChIKey: DFULPGUTXZTYKA-UHFFFAOYSA-N
• INCHI: 1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2
• Molecular Weight: 440.46
• Reaxy-Rn: 30398998
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30398998&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Imidazopyrimidines Phenylmethylamines Benzylamines Aralkylamines N-acyl amines Hydropyrimidines Vinylogous amides Imidazolines Trialkylamines Guanidines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Imidazopyrimidine - Phenylmethylamine - Benzylamine - Aralkylamine - N-acyl-amine - 1,2,3,4-tetrahydropyrimidine - Hydropyrimidine - Vinylogous amide - 2-imidazoline - Tertiary aliphatic amine - Tertiary amine - Guanidine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

GPR132 Tchem Probable G-protein coupled receptor 132 (0 Activities)

Discover Target: GPR132

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

Chemical and Physical Properties

• Solubility: DMSO: 50 mg/mL (113.52 mM)
• Molecular Weight: 440.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 440.182 Da
• Monoisotopic Mass: 440.182 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 779.000
• 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