Details of the Drug

General Information of Drug (ID: DMI1HBR)

Drug Name
N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
Synonyms CHEMBL1288588; N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 259.22
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H12F3NO2
IUPAC Name
N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
Canonical SMILES
CCC(C=O)NC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H12F3NO2/c1-2-10(7-17)16-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,2H2,1H3,(H,16,18)
InChIKey
BXZCQIXITWILKZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52945617
TTD ID
D02FPU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6890-4.