GRADE & PURITY Moligand™, ≥98%

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

Shipped In

Ice chest + Ice pads

Descripción general

product description：

CL-82198 is a selective inhibitor of MMP-13. CL-82198 binds to the entire S1’ pocket of MMP-13, which is the basis for its selectivity towards MMP-13 and the lack of inhibitory activities against other MMPs. CL-82198 is a pharmacologic treatment for preventing osteoarthritis (OA) progression.

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Selective MMP-13 inhibitor (IC 50 = 3.2 μM). Displays no activity against MMP-1, MMP-9 or TACE. Active in vivo .

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of MMP13

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504768528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768528
• Sonrisas canónicas: 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
• Isómeros SMILES: C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2.Cl
• Peso molecular: 302.37
• 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
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

MMP13 Tchem Collagenase 3 (0 Activities)

Discover Target: MMP13

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Peso molecular: 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

XLogP3

Referencias

1. Bin Liu, Cun-Long Wang, Teng-Zhou Li, Jian-Xue Feng, Yu-Qing Ma, Ling Liu, Ping Li, Zhi-Hua Li.  (2025)  Developmental toxicity and mechanistic insights of tralopyril in marine medaka: Epigenetic disruptions and ferroptosis.  Environmental Chemistry and Ecotoxicology,      [PMID:] [10.1016/j.enceco.2025.05.014]