Details of the Drug

General Information of Drug (ID: DM6ZOW4)

Drug Name
PMID3941405C3d
Synonyms GTPL8622; BDBM50026017
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) 203.24
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H13N3O
IUPAC Name
2-amino-N-(1-cyano-2-phenylethyl)acetamide
Canonical SMILES
C1=CC=C(C=C1)CC(C#N)NC(=O)CN
InChI
InChI=1S/C11H13N3O/c12-7-10(14-11(15)8-13)6-9-4-2-1-3-5-9/h1-5,10H,6,8,13H2,(H,14,15)
InChIKey
QLVGHFBUSGYCCG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11241135
ChEBI ID
CHEMBL12954
TTD ID
D0IV5D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase I (CTSC) TT4H0V2 CATC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Carboxyl-modified amino acids and peptides as protease inhibitors. J Med Chem. 1986 Jan;29(1):104-11.