BTT 3033 - Moligand™, ≥98%(HPLC) , Inhibitor of integrin α2β1, CAS No.1259028-99-3, Inhibitor of integrin α2β1

CAS: 1259028-99-3 Cat. No.: B288291 Fórmula: C₂₃H₂₀FN₅O₃S Peso molecular: 465.5

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

1-(4-Fluorofenil)-N-metil-N-[4[[(fenilamino)carbonil]amino]fenil]-1H-pirazol-4-sulfonamida | 1-(4-Fluorofenil)-N-metil-N-(4-(3-fenilureido)fenil)-1H-pirazol-4-sulfonamida

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

Descripción del producto

BTT-3033 es un inhibidor selectivo de la conformación oralmente activo de α2β1 (EC50: 130 nM) mediante la unión al dominio α2I. BTT-3033 inhibe la unión de las plaquetas al colágeno Ⅰ y la proliferación celular, e induce la apoptosis celular. BTT-3033 puede utilizarse en la investigación del cáncer de próstata, la inflamación y las enfermedades cardiovasculares.

Specifications

Sinónimos

1-(4-Fluorofenil)-N-metil-N-[4[[(fenilamino)carbonil]amino]fenil]-1H-pirazol-4-sulfonamida | 1-(4-Fluorofenil)-N-metil-N-(4-(3-fenilureido)fenil)-1H-pirazol-4-sulfonamida

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor selectivo de la integrinaα2β1 (EC50= 130 nM para la unión deα2β1 al colágeno I). Se une al dominioα2I. Muestra selectividad paraα2β1 sobre las integrinasα3β1,α4β1,α5β1yαv. Inhibe la agregación plaquetaria a capilares recubiertos de colágeno I ba

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

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