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 Molecular Weight: 465.5

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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of integrin α2β1

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770946
• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 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
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 46.55, Max Conc. mM: 100
• Molecular Weight: 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