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CHEBI:149680 - N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide

ChEBI IDCHEBI:149680
ChEBI NameN-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide
Stars
ASCII NameN-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide
DefinitionA member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4.
Last Modified11 May 2020
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC22H21N5O2S
Net Charge0
Average Mass419.510
Monoisotopic Mass419.14160
SMILESCCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
InChIKeyTWIVXCFEBRGEKY-UHFFFAOYSA-N
Roles Classification
Biological Roles:
anticoronaviral agent  Any antiviral agent which inhibits the activity of coronaviruses.
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor  An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69).
ChEBI Ontology
Outgoing Relation(s)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) has role anticoronaviral agent (CHEBI:149553)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) has role EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor (CHEBI:147285)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) is a benzotriazoles (CHEBI:48912)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) is a dicarboxylic acid diamide (CHEBI:35779)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) is a secondary carboxamide (CHEBI:140325)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) is a tertiary carboxamide (CHEBI:140326)
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide (CHEBI:149680) is a thiophenes (CHEBI:26961)
IUPAC Name 
N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide
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