Details of the Drug

General Information of Drug (ID: DMR18YI)

Drug Name
N-(benzyloxycarbonyl)-leucyl-glycine-nitrile
Synonyms
dipeptidyl nitrile, 1; Cbz-Leu-NH-CH2-CN; JMC487688 Compound 8; CHEMBL200161; SCHEMBL6183068; BDBM19768; UFXQLUZNMRVTPU-AWEZNQCLSA-N; 2-[(Z-L-Leu-)Amino]ethanenitrile; benzyl (S)-1-cyanomethylcarbamoyl-3-methylbutylcarbamate; benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
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) 303.36
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H21N3O3
IUPAC Name
benzyl N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
Canonical SMILES
CC(C)C[C@@H](C(=O)NCC#N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21N3O3/c1-12(2)10-14(15(20)18-9-8-17)19-16(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,9-11H2,1-2H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKey
UFXQLUZNMRVTPU-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
11702208
ChEBI ID
CHEMBL200161
TTD ID
D0G8OD
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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]
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
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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
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References

1 Interaction of papain-like cysteine proteases with dipeptide-derived nitriles. J Med Chem. 2005 Dec 1;48(24):7688-707.