GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

1-(4-Fluorophenyl)-N-methyl-N-[4[[(phenylamino)carbonyl]amino]phenyl]-1H-pyrazole-4-sulfonamide | 1-(4-Fluorophenyl)-N-methyl-N-(4-(3-phenylureido)phenyl)-1H-pyrazole-4-sulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product description

BTT-3033 is an orally active conformation-selective inhibitor of α2β1 (EC50: 130 nM) by binding to the α2I domain. BTT-3033 inhibits platelet binding to collagen Ⅰ and cell proliferation, and induces cell apoptosis. BTT-3033 can be used in the research of prostate cancer, inflammation and cardiovascular disease.

Specifications

Sinónimos

1-(4-Fluorophenyl)-N-methyl-N-[4[[(phenylamino)carbonyl]amino]phenyl]-1H-pyrazole-4-sulfonamide | 1-(4-Fluorophenyl)-N-methyl-N-(4-(3-phenylureido)phenyl)-1H-pyrazole-4-sulfonamide

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Selective inhibitor of integrinα2β1(EC50= 130 nM forα2β1binding to collagen I). Binds to theα2I domain. Exhibits selectivity forα2β1over integrinsα3β1, α4β1, α5β1andαv. Inhibits platelet aggregation to collagen I coated capillaries under flow. Also inhibits

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

Mecanismo de acción

Inhibitor of integrin α2β1

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504770946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770946
• Sonrisas canónicas: CN(C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2)S(=O)(=O)C3=CN(N=C3)C4=CC=C(C=C4)F
• IUPAC Name: 1-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonyl-methylamino]phenyl]-3-phenylurea
• InChIKey: NSLIQOPYDUKWTA-UHFFFAOYSA-N
• INCHI: 1S/C23H20FN5O3S/c1-28(33(31,32)22-15-25-29(16-22)21-11-7-17(24)8-12-21)20-13-9-19(10-14-20)27-23(30)26-18-5-3-2-4-6-18/h2-16H,1H3,(H2,26,27,30)
• Isómeros SMILES: CN(C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2)S(=O)(=O)C3=CN(N=C3)C4=CC=C(C=C4)F
• Peso molecular: 465.5
• Reaxy-Rn: 20972628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20972628&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Sulfanilides N-phenylureas Fluorobenzenes Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - N-phenylurea - Sulfanilide - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl fluoride - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Urea - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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)

ITGA2 Tbio Integrin alpha-2 (0 Activities)

Discover Target: ITGA2

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

ITGB1 Tclin Integrin beta-1 (0 Activities)

Discover Target: ITGB1

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

ITGB1 Tclin Integrin alpha2/beta1 (69 Activities)

Discover Target: ITGB1

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

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:DMSO, Max Conc. mg/mL: 46.55, Max Conc. mM: 100
• Peso molecular: 465.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 465.127 Da
• Monoisotopic Mass: 465.127 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 742.000
• 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