CL 82198 hydrochloride - ≥98%(HPLC) , CAS No.1188890-36-9

CAS: 1188890-36-9 Cat. No.: C287353 Molecular Weight: 338.83

GRADE & PURITY ≥98%(HPLC)

Synonyms

CL 82198 hydrochloride | DTXSID50587891 | J-018073 | N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride | 1188890-36-9 | NSC727677 | NSC-727677 | N-[4-(4-Morpholinyl)butyl]-2-benzofurancarboxamide hydrochloride | SCHEMBL13738786 | N-[4-(MORPHOLIN

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

product description：

A selective inhibitor of MMP-13 (IC50 = 10 µM) that does not appear to act by chelating Zn2+. Binds within the entire S1′ pocket of MMP-13, docking with the morpholine ring adjacent to the catalytic zinc atom. Does not inhibit MMP-1, MMP-9, and TACE.

A selective inhibitor of MMP-13 (IC50 = 10 µM). Binds to the S1′ pocket of MMP-13 with its morpholine ring adjacent to the catalytic zinc atom. Does not inhibit MMP-1, MMP-9, and TACE.

Specifications

Synonyms

CL 82198 hydrochloride | DTXSID50587891 | J-018073 | N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride | 1188890-36-9 | NSC727677 | NSC-727677 | N-[4-(4-Morpholinyl)butyl]-2-benzofurancarboxamide hydrochloride | SCHEMBL13738786 | N-[4-(MORPHOLIN

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective inhibitor of MMP-13 (89% inhibition at 10μg/mL) that displays no activity at MMP-1, MMP-9 or TACE. Inhibitsin vitroinvasion by the human pituitary adenoma cell line HP75. Rescues paclitaxel induced axon degradation and reduces associated neuroto

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2.Cl
• IUPAC Name: N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide;hydrochloride
• InChIKey: PIOACXKZWXHBRB-UHFFFAOYSA-N
• INCHI: 1S/C17H22N2O3.ClH/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19;/h1-2,5-6,13H,3-4,7-12H2,(H,18,20);1H
• Isomeric SMILES: C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2.Cl
• Molecular Weight: 338.83
• Reaxy-Rn: 25085313
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25085313&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid and derivatives 2-heteroaryl carboxamides Morpholines Benzenoids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - 2-heteroaryl carboxamide - Furoic acid or derivatives - Morpholine - Oxazinane - Benzenoid - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: Solvent:water, Max Conc. mg/mL: 33.88, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 25.41, Max Conc. mM: 75
• Sensitivity: Moisture sensitive
• Molecular Weight: 338.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.14 Da
• Monoisotopic Mass: 338.14 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 358.000
• 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

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