Patamostat mesilate , CAS No.114568-32-0

CAS: 114568-32-0 Cat. No.: P941244 Peso molecular: 508.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)O.C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N
• IUPAC Name: [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate;methanesulfonic acid
• InChIKey: HTSFLDCSCNSKJW-UHFFFAOYSA-N
• INCHI: 1S/C20H20N4O4S.CH4O3S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26;1-5(2,3)4/h1-8H,9-12H2,(H4,21,22,23);1H3,(H,2,3,4)
• Peso molecular: 508.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Guanidinobenzoic acids and derivatives Benzoic acid esters Phenol esters Thiophenol ethers Benzoyl derivatives Phenoxy compounds Alkylarylthioethers Pyrrolidine-2-ones N-alkylpyrrolidines N-substituted carboxylic acid imides Alkanesulfonic acids Sulfonyls Dicarboximides Organosulfonic acids Methanesulfonates Guanidines Carboxylic acid esters Lactams Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Depside backbone - Guanidinobenzoic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Pyrrolidone - Benzenoid - N-alkylpyrrolidine - 2-pyrrolidone - Carboxylic acid imide, n-substituted - Methanesulfonate - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Dicarboximide - Pyrrolidine - Carboxylic acid imide - Carboxylic acid ester - Guanidine - Lactam - Thioether - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Propiedades químicas y físicas

• Peso molecular: 508.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 508.109 Da
• Monoisotopic Mass: 508.109 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 713.000
• 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: 2

XLogP3