GRADE & PURITY Moligand™, ≥97%

Synonyms

4-fluoro-N-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bcr-abl Inhibitor II is a cell-permeable thiadiazole compound that acts as an ATP binding site-targeting inhibitor of c-Abl and c-Src (SRC kinases) (K|i|= 44 and 354 nM, respectively). Bcr-abl Inhibitor II effectively inhibits cellular Bcr-abl Tyr245 phosphorylation and the clonogenic activity of Bcr-abl-transformed 32D cells, regardless of their resistance to Imatinib/STI571.

Specifications

Synonyms

4-fluoro-N-{5-[(4-fluorobenzyl)sulfanyl]-1, 3, 4-thiadiazol-2-yl}benzamide

Specifications & Purity

Moligand™, ≥97%

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 ABL proto-oncogene 1; non-receptor tyrosine kinase

Purity

≥97%

Product Properties

• pKa: pKₐ: 7.50
• Ki Data: Tyrosine-protein kinase ABL: Ki= 44 nM (human); Tyrosine-protein kinase SRC: Ki= 354 nM (human)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CSC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)F)F
• IUPAC Name: 4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
• INCHI: 1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
• Isomeric SMILES: C1=CC(=CC=C1CSC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)F)F
• Molecular Weight: 363.4
• Reaxy-Rn: 15846025
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15846025&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Alkylarylthioethers Aryl fluorides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Aryl thioether - Benzoyl - Alkylarylthioether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL1 (0 Activities)

Discover Target: ABL1

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (10 mg/ml)
• Refractive Index: n20D1.66
• Boil Point(°C): 545.10° C
• Melt Point(°C): 233.67° C
• Molecular Weight: 363.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 363.031 Da
• Monoisotopic Mass: 363.031 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 416.000
• 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