ZT-1a - ≥99% , CAS No.212135-62-1

CAS: 212135-62-1 Cat. No.: Z646367 Molecular Weight: 445.73 PubChem CID: 10789506

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ZT-1a is a potent, non-ATP-competitive and selective SPAK inhibitor. ZT-1a inhibits SPAK activity with IC50s of 44.3, 35.0, 46.7 μM at ATP concentrations of 0.01, 0.1 and 1 mM, respectively.

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)Cl)O)Cl)C(C#N)C3=CC=C(C=C3)Cl
• IUPAC Name: 5-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
• InChIKey: RPTKRVXJNWPJLU-UHFFFAOYSA-N
• INCHI: 1S/C22H15Cl3N2O2/c1-12-8-16(18(11-26)13-2-4-14(23)5-3-13)19(25)10-20(12)27-22(29)17-9-15(24)6-7-21(17)28/h2-10,18,28H,1H3,(H,27,29)
• Isomeric SMILES: CC1=CC(=C(C=C1NC(=O)C2=C(C=CC(=C2)Cl)O)Cl)C(C#N)C3=CC=C(C=C3)Cl
• PubChem CID: 10789506
• Molecular Weight: 445.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Benzanilides Diphenylmethanes 3-halobenzoic acids and derivatives Salicylamides Benzamides Benzoyl derivatives P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Toluenes Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Nitriles Organic oxides Hydrocarbon derivatives Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylacetonitrile - Benzanilide - Aromatic anilide - Diphenylmethane - Salicylamide - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - 4-chlorophenol - 4-halophenol - Benzoyl - Chlorobenzene - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Aryl chloride - Aryl halide - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (224.35 mM; Need ultrasonic)
• Molecular Weight: 445.700 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 444.02 Da
• Monoisotopic Mass: 444.02 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1