NVP-QAV-572 - ≥98% , CAS No.957209-68-6

CAS: 957209-68-6 Cat. No.: N649494 Molecular Weight: 471.50 PubChem CID: 23581840

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

NVP-QAV-572 is a PI3K inhibitor extracted from patent US7998990B2, Compound Example 8, has an IC 50 of 10 nM.

In Vitro

NVP-QAV-572 (Example 8) is useful in the treatment of conditions which are mediated by the activation of the Pi3 kinase enzymes, particularly inflammatory or allergic conditions. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:PI3K 10 nM (IC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

NVP-QAV-572 is a PI3K inhibitor extracted from patent US7998990B2, Compound Example 8, has an IC 50 of 10 nM.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)NC(=O)NCCC2=NN(N=N2)CCF)C3=CC(=C(C=C3)S(=O)(=O)C)F
• IUPAC Name: 1-[2-[2-(2-fluoroethyl)tetrazol-5-yl]ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
• InChIKey: UGEZRRNNFHAJTM-UHFFFAOYSA-N
• INCHI: 1S/C17H19F2N7O3S2/c1-10-15(11-3-4-13(12(19)9-11)31(2,28)29)30-17(21-10)22-16(27)20-7-5-14-23-25-26(24-14)8-6-18/h3-4,9H,5-8H2,1-2H3,(H2,20,21,22,27)
• Isomeric SMILES: CC1=C(SC(=N1)NC(=O)NCCC2=NN(N=N2)CCF)C3=CC(=C(C=C3)S(=O)(=O)C)F
• PubChem CID: 23581840
• Molecular Weight: 471.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: 2,4,5-trisubstituted thiazoles Fluorobenzenes Aryl fluorides Tetrazoles Sulfones Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Tetrazole - Sulfonyl - Sulfone - Urea - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (265.11 mM; Need ultrasonic)
• Molecular Weight: 471.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 471.096 Da
• Monoisotopic Mass: 471.096 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 714.000
• 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