CL-82198 - Moligand™, 10mM in DMSO , Inhibitor of MMP13, CAS No.307002-71-7, Inhibitor of MMP13

CAS: 307002-71-7 Cat. No.: C423176 분자식: C₁₇H₂₂N₂O₃ 분자량: 302.37 EC 번호: 686-940-8

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

CL 82198 hydrochloride|1188890-36-9|N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride|N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide;hydrochloride|Benzofuran-2-carboxylic acid (4-morpholin-4-yl-butyl)-amide|N-[4-(4-Morpholinyl)butyl]-2-ben

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

동의어

CL 82198 hydrochloride | 1188890-36-9 | N-(4-morpholinobutyl)benzofuran-2-carboxamide hydrochloride | N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide;hydrochloride | Benzofuran-2-carboxylic acid (4-morpholin-4-yl-butyl)-amide | N-[4-(4-Morpholinyl)butyl]-2-ben

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of MMP13

이름과 식별자

• Pubchem Sid: 528763780
• 정식 스마일: 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
• 이성체 SMILES: C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2.Cl
• 분자량: 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
    • 분류 Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

MMP13 Tchem Collagenase 3 (0 Activities)

Discover Target: MMP13

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

화학 및 물리적 특성

• 분자량: 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

참고 문헌

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]