Details of the Drug

General Information of Drug (ID: DM19D7G)

Drug Name
PMID22686657C(R)-26
Synonyms GTPL6535; BDBM50392215
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) 380.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H24N4O4S
IUPAC Name
N-[(2R)-1-[[cyano(methyl)amino]-methylamino]-3-(2-methylpropylsulfonyl)-1-oxopropan-2-yl]benzamide
Canonical SMILES
CC(C)CS(=O)(=O)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C17H24N4O4S/c1-13(2)10-26(24,25)11-15(17(23)21(4)20(3)12-18)19-16(22)14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKey
UGAZRSHSXNNYTK-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
60148519
TTD ID
D06WQP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin F (CTSF) TTJOKD1 CATF_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective nitrile inhibitors to modulate the proteolytic synergism of cathepsins S and F. J Med Chem. 2012 Jun 28;55(12):5982-6.