Z433927330 , CAS No.1005883-72-6

CAS: 1005883-72-6 Cat. No.: Z413039 Molecular Weight: 364.4 PubChem CID: 51116434

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Z433927330 is a potent and selective inhibitor of Aquaporin-7 (AQP7), less potently inhibits AQP3 and AQP9, with IC50 of ~0.2 µM, ~0.7 µM and ~1.1 µM for mAQP7, mAQP3 and mAQP9, respectively.

Specifications

Biochemical and Physiological Mechanisms

Z433927330 is a potent and selective inhibitor of Aquaporin-7 (AQP7), less potently inhibits AQP3 and AQP9, with IC50 of ~0.2 µM, ~0.7 µM and ~1.1 µM for mAQP7, mAQP3 and mAQP9, respectively.

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.

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)NC(=O)NCC2=CC=C(C=C2)N3C=CC=N3
• IUPAC Name: ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
• InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
• INCHI: 1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)
• PubChem CID: 51116434
• Molecular Weight: 364.4

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: N-phenylureas Benzoic acid esters Benzoyl derivatives Heteroaromatic compounds Ureas Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzoate ester - N-phenylurea - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Urea - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 364.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 364.154 Da
• Monoisotopic Mass: 364.154 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 486.000
• 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