DrugRepV|Encyclopedia for antivirals

Chemical, Structural, Clinical and Biological details of Antiviral agents ID: DrugRepV_5041

Chemical Information
Antiviral agent ID DrugRepV_5041
Antiviral agent name N-[(tert-butylcarbamoyl)(pyridin-3-yl)methyl]-N-(4-tert-butylphenyl)-3,3,3-trifluoropropanamide
IUPAC Name N-[(tert-butylcarbamoyl)(pyridin-3-yl)methyl]-N-(4-tert-butylphenyl)-3,3,3-trifluoropropanamide
SMILES (canonical) CC(C)(C)NC(=O)C(N(C(=O)CC(F)(F)F)C1=CC=C(C=C1)C(C)(C)C)C1=CN=CC=C1
Molecular Formula C24H30F3N3O2
Molecular Weight (g/mol) 449.518

InChl InChI=1/C24H30F3N3O2/c1-22(2,3)17-9-11-18(12-10-17)30(19(31)14-24(25,26)27)20(16-8-7-13-28-15-16)21(32)29-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,29,32)
Structural Information

Clinical Information
Biological Information
Secondary Indication Middle East respiratory syndrome coronavirus (MERS-CoV) NA NA
Secondary Indication (Approaches) Experimental
Secondary Indication (Methods) In-vitro
Secondary Indication (Drug concentration) 100 μM
Secondary Indication (Change) Decrease
Secondary Indication (Type of Inhibition) Percentage Inhibition [ 13 % ]
Reference St John SE, Tomar S, Stauffer SR, Mesecar AD..Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4--The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)..Bioorg Med Chem. 2015 Sep 1;23(17):6036-48. doi: 10.1016/j.bmc.2015.06.039. Epub 2015 Jun 19. PubMed PMID:26190463
Comment A 230-member peptidomimetic library against HKU4-CoV 3CL^pro and the identification of 43 peptidomimetic compounds show good to excellent inhibitory potency of HKU4-CoV 3CL^pro with IC50 values ranging from low micromolar to sub-micromolar.

Copyright © 2019. CSIR-Institute of Microbial Technology, Chandigarh, INDIA.

Chemical Information
Antiviral agent ID	DrugRepV_5041
Antiviral agent name	N-[(tert-butylcarbamoyl)(pyridin-3-yl)methyl]-N-(4-tert-butylphenyl)-3,3,3-trifluoropropanamide
IUPAC Name	N-[(tert-butylcarbamoyl)(pyridin-3-yl)methyl]-N-(4-tert-butylphenyl)-3,3,3-trifluoropropanamide
SMILES (canonical)	CC(C)(C)NC(=O)C(N(C(=O)CC(F)(F)F)C1=CC=C(C=C1)C(C)(C)C)C1=CN=CC=C1
Molecular Formula	C24H30F3N3O2
Molecular Weight (g/mol)	449.518
InChl	InChI=1/C24H30F3N3O2/c1-22(2,3)17-9-11-18(12-10-17)30(19(31)14-24(25,26)27)20(16-8-7-13-28-15-16)21(32)29-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,29,32)
Structural Information

Clinical Information
Biological Information
Secondary Indication	Middle East respiratory syndrome coronavirus (MERS-CoV) NA NA
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Drug concentration)	100 μM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	Percentage Inhibition [ 13 % ]
Reference	St John SE, Tomar S, Stauffer SR, Mesecar AD..Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4--The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)..Bioorg Med Chem. 2015 Sep 1;23(17):6036-48. doi: 10.1016/j.bmc.2015.06.039. Epub 2015 Jun 19. PubMed PMID:26190463
Comment	A 230-member peptidomimetic library against HKU4-CoV 3CL^pro and the identification of 43 peptidomimetic compounds show good to excellent inhibitory potency of HKU4-CoV 3CL^pro with IC50 values ranging from low micromolar to sub-micromolar.