Details of the Drug

General Information of Drug (ID: DMP9JVT)

Drug Name
N-(tert-butoxycarbonyl)-tyrosyl-glycine-nitrile
Synonyms dipeptide-derived nitrile, 23; CHEMBL371893; BDBM20102; tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]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) 319.36
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H21N3O4
IUPAC Name
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Canonical SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC#N
InChI
InChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19-13(14(21)18-9-8-17)10-11-4-6-12(20)7-5-11/h4-7,13,20H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKey
ZMDCVKGQECBOGN-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
11551481
TTD ID
D0JF8D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_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 Interaction of papain-like cysteine proteases with dipeptide-derived nitriles. J Med Chem. 2005 Dec 1;48(24):7688-707.