Pyr6 - Moligand™,≥98% , CAS No.245747-08-4

CAS: 245747-08-4 Cat. No.: P646980 Peso molecular: 418.27 Número EC: 808-615-3 PubChem CID: 10598093

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS030526749 | XZIQSOZOLJJMFN-UHFFFAOYSA-N | BDBM50450630 | PYR6 | n-[4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide | NCGC00390662-01 | PD012839 | SCHEMBL7325729 | N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Pyr6 对 RBL SOCE 的效力比对 TRPC3 ROCE 的效力高 37 倍。Pyr6 is a selective store operated calcium entry (SOCE) inhibitor with an IC50 of 0.49 μM. Pyr6 displays 37-fold higher potency for RBL SOCE than for TRPC3 ROCE.

Specifications

Sinónimos

AKOS030526749 | XZIQSOZOLJJMFN-UHFFFAOYSA-N | BDBM50450630 | PYR6 | n-[4-[3, 5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl]-3-fluoro-4-pyridinecarboxamide | NCGC00390662-01 | PD012839 | SCHEMBL7325729 | N-[4-[3, 5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
• InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
• INCHI: 1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)
• Isómeros SMILES: C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
• PubChem CID: 10598093
• Peso molecular: 418.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrazoles Pyridinecarboxamides Aryl fluorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpyrazole - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Objetivos asociados (humanos)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

Homo sapiens (32628 Activities)

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U2OS (164939 Activities)

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

HEK293 (82097 Activities)

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

TRPC3 Tchem Short transient receptor potential channel 3 (70 Activities)

Discover Target: TRPC3

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

HEK-293T (167025 Activities)

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

ORAI1 Tchem ORAI1/STIM1 (242 Activities)

Discover Target: ORAI1

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

Objetivos asociados (no humanos)

Human immunodeficiency virus 1 (70413 Activities)

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Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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

Trpv1 Transient receptor potential cation channel subfamily V member 1 (45 Activities)

Discover Target: Trpv1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 100 mg/mL (239.08 mM)
• Peso molecular: 418.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 418.066 Da
• Monoisotopic Mass: 418.066 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• 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