TP 003 - Moligand™, ≥98%(HPLC) , 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, CAS No.628690-75-, 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

CAS: 628690-75-5 Cat. No.: T287397 분자식: C₂₃H₁₆F₃N₃O 분자량: 407.39 PubChem CID: 10001434

등급 & 순도 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

사양

동의어

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-

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

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

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

488196493

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196493

정식 스마일

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

이성체 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

분자량

407.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 40.74, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.37, Max Conc. mM: 50
• 분자량: 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 628690-75-5, the molecular formula is C23H16F3N3O, and the molecular weight is 407.39 g/mol. InChIKey SJMMDWXJSSJHOQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.