Details of the Drug

General Information of Drug (ID: DMOP8YM)

Drug Name
PMID16290936C1b
Synonyms 736144-17-5; GTPL8613; CTK2H1087; DTXSID70658350; BDBM50148296
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 277.36
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H23NO3
IUPAC Name
[(2S)-1-phenylpropan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
Canonical SMILES
CCCC[C@@H](C=O)NC(=O)O[C@@H](C)CC1=CC=CC=C1
InChI
InChI=1S/C16H23NO3/c1-3-4-10-15(12-18)17-16(19)20-13(2)11-14-8-6-5-7-9-14/h5-9,12-13,15H,3-4,10-11H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChIKey
WNKGMQLRHKONID-ZFWWWQNUSA-N
Cross-matching ID
PubChem CID
44343301
CAS Number
736144-17-5
TTD ID
D0G2QG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin H (CTSH) TT3G406 CATH_HUMAN Inhibitor [1]
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 Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors Bioorg Med Chem Lett. 2006 Feb 15;16(4):978-83.