AR 231453 - Moligand™, ≥99% , Agonist of GPR119, CAS No.733750-99-7, Agonist of GPR119

CAS: 733750-99-7 Cat. No.: A275017 Molecular Weight: 505.53

GRADE & PURITY Moligand™, ≥99%

Synonyms

SPBio_002876 | N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitro-pyrimidin-4-yl)amine | N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitropyrimidin-4-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

SPBio_002876 | N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1, 2, 4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitro-pyrimidin-4-yl)amine | N-(2-fluoro-4-methanesulfonylphenyl)-(6-[4-(3-isopropyl-[1, 2, 4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitropyrimidin-4-

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent, selective G-protein coupled receptor 119 (GPR119) agonist (EC 50 = 0.68 nM). Enhances glucose-induced insulin release. Antidiabetic activity. Orally active in vivo .

Storage

Store at -20°C, Desiccated

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 GPR119

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F
• IUPAC Name: N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N
• INCHI: 1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
• Isomeric SMILES: CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F
• Molecular Weight: 505.53
• Reaxy-Rn: 11992256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11992256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Aminopyrimidines and derivatives Fluorobenzenes Piperidines Aryl fluorides Imidolactams Sulfones Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organooxygen compounds Organic salts Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Dialkylarylamine - Nitroaromatic compound - Aniline or substituted anilines - Aminopyrimidine - Halobenzene - Fluorobenzene - Pyrimidine - Imidolactam - Piperidine - Aryl halide - Aryl fluoride - Azole - Sulfone - Sulfonyl - 1,2,4-oxadiazole - Oxadiazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Azacycle - Organic oxoazanium - Organic zwitterion - Organofluoride - Organonitrogen compound - Organohalogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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)

GPR119 Tclin Glucose-dependent insulinotropic receptor (5 Activities)

Discover Target: GPR119

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

DPP4 Dipeptidyl peptidase IV (11 Activities)

Discover Target: DPP4

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 505.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 505.154 Da
• Monoisotopic Mass: 505.154 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 833.000
• 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