Details of the Drug

General Information of Drug (ID: DM7BIJH)

Drug Name
6-(benzylamino)-9-butyl-9H-purine-2-carbonitrile
Synonyms Compound 3{8,12}; 6-(benzylamino)-9-butyl-9H-purine-2-carbonitrile; CHEMBL255079
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) 306.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H18N6
IUPAC Name
6-(benzylamino)-9-butylpurine-2-carbonitrile
Canonical SMILES
CCCCN1C=NC2=C(N=C(N=C21)C#N)NCC3=CC=CC=C3
InChI
InChI=1S/C17H18N6/c1-2-3-9-23-12-20-15-16(21-14(10-18)22-17(15)23)19-11-13-7-5-4-6-8-13/h4-8,12H,2-3,9,11H2,1H3,(H,19,21,22)
InChIKey
OJVVVZACBFLFEJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24777047
TTD ID
D0J7OM

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.