Details of the Drug

General Information of Drug (ID: DMUMOE2)

Drug Name
9-benzyl-6-(benzylamino)-9H-purine-2-carbonitrile
Synonyms Compound 3{8,17}; 9-benzyl-6-(benzylamino)-9H-purine-2-carbonitrile; CHEMBL400454
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) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H16N6
IUPAC Name
9-benzyl-6-(benzylamino)purine-2-carbonitrile
Canonical SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC(=N2)C#N)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H16N6/c21-11-17-24-19(22-12-15-7-3-1-4-8-15)18-20(25-17)26(14-23-18)13-16-9-5-2-6-10-16/h1-10,14H,12-13H2,(H,22,24,25)
InChIKey
VVLPZPSTQWLQHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24778186
ChEBI ID
CHEMBL400454
TTD ID
D0MD6D
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Development of potent purine-derived nitrile inhibitors of the trypanosomal protease TbcatB. J Med Chem. 2008 Feb 14;51(3):545-52.