IN9

2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE


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Chemical Component Summary

Name2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE
SynonymsPNU-142372
Identifiers(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide
FormulaC13 H10 F5 N5 O2 S2
Molecular Weight427.373
TypeNON-POLYMER
Isomeric SMILESCNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
InChIInChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKeyHZAXNPDJVFUGDS-BYPYZUCNSA-N

Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count1
Bond Count38
Aromatic Bond Count11

Drug Info: DrugBank

DrugBank IDDB07988 
Name2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide
Groups experimental
Synonyms2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide
Categories
  • Amides
  • Enzyme Inhibitors
  • Matrix Metalloproteinase Inhibitors
  • Protease Inhibitors
  • Sulfur Compounds

Drug Targets

NameTarget SequencePharmacological ActionActions
Stromelysin-1MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQ...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL290140
PubChem 4369080, 448934
ChEMBL CHEMBL290140