(2S)-3-methyl-2-[12-(5-methylfuran-2-yl)-8-oxatricyclo[7.4.0.0²⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonamido]butanoic acid - Moligand™ , Inhibitor of MMP12, CAS No.S608919, Inhibitor of MMP12

CAS: S608919 Cat. No.: S608919 PubChem CID: 25122902

GRADE & PURITY Moligand™

Synonyms

compound 20

Storage

Room temperature

Specifications

Synonyms

compound 20

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of MMP12

Names and Identifiers

• Canonical Smiles: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)oc1c2cc(cc1)c1ccc(o1)C)C
• IUPAC Name: (2S)-3-methyl-2-[12-(5-methylfuran-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonamido]butanoic acid
• InChIKey: LLJREHOWNIBILL-NRFANRHFSA-N
• INCHI: 1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
• Isomeric SMILES: CC1=CC=C(O1)C2=CC3=C(C=C2)OC4=C3C=CC(=C4)S(=O)(=O)N[C@@H](C(C)C)C(=O)O
• PubChem CID: 25122902

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Valine and derivatives Organosulfonamides Benzenoids Heteroaromatic compounds Furans Aminosulfonyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Valine or derivatives - Alpha-amino acid or derivatives - Organosulfonic acid amide - Benzenoid - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan 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

Associated Targets(Human)

MMP12 Tchem Macrophage metalloelastase (2 Activities)

Discover Target: MMP12

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

MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)

Discover Target: MMP12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action