KP496 - Moligand™, ≥98% , CAS No.217799-03-6

CAS: 217799-03-6 Cat. No.: K651674 Molecular Weight: 692.27 PubChem CID: 11578433

GRADE & PURITY Moligand™, ≥98%

Synonyms

KP496 | KP-496 | 2-[4-[(4-chlorophenyl)sulfonylamino]butyl-[[3-[(4-propan-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]sulfamoyl]benzoic acid | AKOS040733535 | QQB95VUD4B | UNII-QQB95VUD4B | 2-(4-((4-Chlorophenyl)sulfonylamino)butyl-((3-((4-isopropylthiazo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

KP496 is a selective, dual antagonist for Leukotriene D4 receptor and Thromboxane A2 receptor .

Specifications

Synonyms

KP496 | KP-496 | 2-[4-[(4-chlorophenyl)sulfonylamino]butyl-[[3-[(4-propan-2-yl-1, 3-thiazol-2-yl)methoxy]phenyl]methyl]sulfamoyl]benzoic acid | AKOS040733535 | QQB95VUD4B | UNII-QQB95VUD4B | 2-(4-((4-Chlorophenyl)sulfonylamino)butyl-((3-((4-isopropylthiazo

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

KP496 is a selective, dual antagonist for Leukotriene D4 receptor and Thromboxane A2 receptor .

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

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CSC(=N1)COC2=CC=CC(=C2)CN(CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C(=O)O
• IUPAC Name: 2-[4-[(4-chlorophenyl)sulfonylamino]butyl-[[3-[(4-propan-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]sulfamoyl]benzoic acid
• InChIKey: WMMCMKVGDPXYQS-UHFFFAOYSA-N
• INCHI: 1S/C31H34ClN3O7S3/c1-22(2)28-21-43-30(34-28)20-42-25-9-7-8-23(18-25)19-35(45(40,41)29-11-4-3-10-27(29)31(36)37)17-6-5-16-33-44(38,39)26-14-12-24(32)13-15-26/h3-4,7-15,18,21-22,33H,5-6,16-17,19-20H2,1-2H3,(H,36,37)
• Isomeric SMILES: CC(C)C1=CSC(=N1)COC2=CC=CC(=C2)CN(CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C(=O)O
• Alternate CAS: 217799-03-6
• PubChem CID: 11578433
• MeSH Entry Terms: (2-(N-(4-(4-chlorobenzenesulphonylamino) butyl)-N-(3-(4-isopropylthiazol-2-yl)methoxy)benzyl)sulfamoyl)benzoic acid;KP-496
• Molecular Weight: 692.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 2,4-disubstituted thiazoles Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Thiazole - Aminosulfonyl compound - Azole - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

Chemical and Physical Properties

• Solubility: DMSO : 200 mg/mL (288.90 mM; Need ultrasonic)
• Molecular Weight: 692.300 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 16
• Exact Mass: 691.125 Da
• Monoisotopic Mass: 691.125 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1140.000
• 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