NS 11021 - Moligand™, ≥95% , Activator of K Ca1.1, CAS No.956014-19-0, Activator of K Ca1.1

CAS: 956014-19-0 Cat. No.: N287933 Fórmula: C₁₆H₉BrF₆N₆S Peso molecular: 511.24 Número EC: 804-729-2

CALIDAD & PUREZA Moligand™, ≥95%

Synonyms

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea. | NS 11021 | AC-36032 | BCP16316 | HY-13103 | EX-A744 | 3,3'-Diindolylmethane (DIM) | SCHEMBL19212168 | OGAKLTJNUQRZJU-UHFFFAOYSA- | DIFLUNISAL (MART.) | 1-(3,5-Bis-trifluo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea. | NS 11021 | AC-36032 | BCP16316 | HY-13103 | EX-A744 | 3,3'-Diindolylmethane (DIM) | SCHEMBL19212168 | OGAKLTJNUQRZJU-UHFFFAOYSA- | DIFLUNISAL (MART.) | 1-(3,5-Bis-trifluo

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

Activator of large-conductance Ca2+-activated potassium channels (BKCa, KCa1.1). Exhibits no modulatory effect on a variety of K+(KV), Na+and Ca2+currents at concentrations <10μM. Alters gating kinetics, but does not affect single channel conductance. Sho

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

ACTIVATOR

Mecanismo de acción

Activator of K Ca1.1

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

528766309

Sonrisas canónicas

C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

IUPAC Name

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea

InChIKey

MDKAFDIKYQMOMF-UHFFFAOYSA-N

INCHI

1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

Isómeros SMILES

C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Peso molecular

511.24

Reaxy-Rn

31540432

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31540432&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Trifluoromethylbenzenes N-phenylthioureas Bromobenzenes Aryl bromides Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Trifluoromethylbenzene - N-phenylthiourea - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiourea - Azacycle - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Organosulfur compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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)

KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (0 Activities)

Discover Target: KCNMA1

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:ethanol, Max Conc. mg/mL: 51.12, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 51.12, Max Conc. mM: 100
• Peso molecular: 511.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 509.97 Da
• Monoisotopic Mass: 509.97 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• 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