Details of the Drug

General Information of Drug (ID: DMBQ5NS)

Drug Name
N-(1-((cyanomethyl)carbamoyl)cyclohexyl)benzamide
Synonyms N-(1-((cyanomethyl)carbamoyl)cyclohexyl)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) 285.34
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H19N3O2
IUPAC Name
N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
Canonical SMILES
C1CCC(CC1)(C(=O)NCC#N)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H19N3O2/c17-11-12-18-15(21)16(9-5-2-6-10-16)19-14(20)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-10,12H2,(H,18,21)(H,19,20)
InChIKey
CSOZFSBRJJRGIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
17945750
TTD ID
D02TNR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cathepsin K (CTSK) DTT CTSK 2.85E-01 -1.14 -2.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Beta-substituted cyclohexanecarboxamide: a nonpeptidic framework for the design of potent inhibitors of cathepsin K. J Med Chem. 2006 Feb 9;49(3):1066-79.