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CHEBI:138840 - MMP9 inhibitor I

ChEBI IDCHEBI:138840
ChEBI NameMMP9 inhibitor I
Stars
DefinitionA hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35).
Last Modified15 November 2017
Submittersabrina, zfin
DownloadsMolfile
FormulaC27H33N3O5S
Net Charge0
Average Mass511.644
Monoisotopic Mass511.21409
SMILESCCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)NO)c1
InChIInChI=1S/C27H33N3O5S/c1-5-29(6-2)18-22-16-20(3)26(25(17-22)27(31)28-32)30(19-21-10-8-7-9-11-21)36(33,34)24-14-12-23(35-4)13-15-24/h7-17,32H,5-6,18-19H2,1-4H3,(H,28,31)
InChIKeyWRNMBFWQBKEBIX-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 3.4.24.35 (gelatinase B) inhibitor  An EC 3.4.24.* (metalloendopeptidase) inhibitor that interferes with the action of gelatinase B (EC 3.4.24.35).
ChEBI Ontology
Outgoing Relation(s)
MMP9 inhibitor I (CHEBI:138840) has role EC 3.4.24.35 (gelatinase B) inhibitor (CHEBI:79088)
MMP9 inhibitor I (CHEBI:138840) is a aromatic ether (CHEBI:35618)
MMP9 inhibitor I (CHEBI:138840) is a hydroxamic acid (CHEBI:24650)
MMP9 inhibitor I (CHEBI:138840) is a sulfonamide (CHEBI:35358)
MMP9 inhibitor I (CHEBI:138840) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
2-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-5-[(diethylamino)methyl]-N-hydroxy-3-methylbenzamide
Synonym  Source
MMP9-ISUBMITTER
Registry NumbersSources
Reaxys:9095110Reaxys
CAS:1177749-58-4SUBMITTER