GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

DTXSID101108234 | Q27089010 | AKOS024458147 | 5-fluoro-2-{2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl}benzonitrile | E98873 | TP 003 | NCGC00379121-02 | 4,2'-difluoro-5'-[8-fluoro-7-(1-hydroxy-1-methylethyl)imidazol[1,2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID101108234 | Q27089010 | AKOS024458147 | 5-fluoro-2-{2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1, 2-a]pyridin-3-yl]phenyl}benzonitrile | E98873 | TP 003 | NCGC00379121-02 | 4, 2'-difluoro-5'-[8-fluoro-7-(1-hydroxy-1-methylethyl)imidazol[1, 2-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

GABAAreceptor partial agonist that demonstrates affinity for the benzodiazepine site. Potentiates GABAAα3 response with high efficacy. Produces anxiolytic-like effects in rodent elevated plus maze via action at GABAAα2 subtype receptors. Also evokes GABAA

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 GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α5 subunit

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196493
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196493
• Canonical Smiles: CC(C)(C1=C(C2=NC=C(N2C=C1)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)F)C#N)F)O
• IUPAC Name: 5-fluoro-2-[2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
• InChIKey: SJMMDWXJSSJHOQ-UHFFFAOYSA-N
• INCHI: 1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
• Isomeric SMILES: CC(C)(C1=C(C2=NC=C(N2C=C1)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)F)C#N)F)O
• PubChem CID: 10001434
• Molecular Weight: 407.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Phenylimidazoles Imidazopyridines Imidazo[1,2-a]pyridines Benzonitriles Fluorobenzenes Pyridines and derivatives N-substituted imidazoles Aryl fluorides Tertiary alcohols Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenylcarbonitrile - 5-phenylimidazole - 4-phenylimidazole - Imidazopyridine - Imidazo[1,2-a]pyridine - Benzonitrile - Halobenzene - Fluorobenzene - Pyridine - Aryl halide - N-substituted imidazole - Aryl fluoride - Heteroaromatic compound - Tertiary alcohol - Azole - Imidazole - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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)

GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (0 Activities)

Discover Target: GABRA1

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

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (0 Activities)

Discover Target: GABRA3

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

GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (0 Activities)

Discover Target: GABRA5

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

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (0 Activities)

Discover Target: GABRA2

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

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: Solvent:DMSO, Max Conc. mg/mL: 40.74, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.37, Max Conc. mM: 50
• Molecular Weight: 407.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 407.125 Da
• Monoisotopic Mass: 407.125 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 667.000
• 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