VRT-532 - Moligand™, ≥95% , CAS No.38214-71-0

CAS: 38214-71-0 Cat. No.: V351008 Molecular Weight: 250.29 EC Number: 687-388-0 PubChem CID: 781239

GRADE & PURITY Moligand™, ≥95%

Synonyms

4-methyl-2-(3-phenyl-1H-pyrazol-5-yl)phenol | 4-Methyl-2-(5-phenyl-1H-pyrazol-3-yl)phenol | VRT 532 | VRT532

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A mutated G551D CFTR corrector. VRT-532 mediates G551D-CFTR by enhancing ATP affinity of the mutant. VRT-532 also potentiates F508del mutated CFTR and works specifically on mutant CFTR rather than other membrane proteins.

Specifications

Synonyms

4-methyl-2-(3-phenyl-1H-pyrazol-5-yl)phenol | 4-Methyl-2-(5-phenyl-1H-pyrazol-3-yl)phenol | VRT 532 | VRT532

Specifications & Purity

Moligand™, ≥95%

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™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C2=CC(=NN2)C3=CC=CC=C3
• IUPAC Name: 4-methyl-2-(3-phenyl-1H-pyrazol-5-yl)phenol
• InChIKey: AQWKVJFRGORALM-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O/c1-11-7-8-16(19)13(9-11)15-10-14(17-18-15)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,17,18)
• Isomeric SMILES: CC1=CC(=C(C=C1)O)C2=CC(=NN2)C3=CC=CC=C3
• WGK Germany: 2
• PubChem CID: 781239
• Molecular Weight: 250.29

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: Para cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

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
• Molecular Weight: 250.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 250.111 Da
• Monoisotopic Mass: 250.111 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 290.000
• 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