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
TTD ID
D0MD6D

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.