Details of the Drug

General Information of Drug (ID: DME8O69)

Drug Name
N-acetyl-phenylalanyl-glycine-nitrile
Synonyms
phenylalanine derivative, 42; CHEMBL197181; SCHEMBL15634553; BDBM20118; ITHLBMBCVIAAIX-LBPRGKRZSA-N; ZINC13676602; (N-acetyl-l-phenylalanyl)aminoacetonitrile; SR-03000002938; SR-03000002938-1; (S)-2-Acetamido-N-(cyanomethyl)-3-phenylpropanamide
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) 245.28
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H15N3O2
IUPAC Name
(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide
Canonical SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC#N
InChI
InChI=1S/C13H15N3O2/c1-10(17)16-12(13(18)15-8-7-14)9-11-5-3-2-4-6-11/h2-6,12H,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKey
ITHLBMBCVIAAIX-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
11086036
TTD ID
D0A8OV

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