Details of the Drug

General Information of Drug (ID: DM84D9W)

Drug Name
8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione
Synonyms
8-Aminotheophylline; 8-Aminoteofiliny; Theophylline, 8-amino-; 19410-53-8; 8-Aminoteofiliny [Polish]; 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE; 1H-Purine-2,6-dione, 8-amino-3,7-dihydro-1,3-dimethyl-; 8-Amino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 8-amino-1,3-dimethyl-7H-purine-2,6-dione; 8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione; 8-amino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-Aminotheophyline; 1rs2; AC1L3TFO; AC1Q6LC1; Oprea1_659892; Oprea1_298061; Oprea1_442990; CHEMBL298737
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) 195.18
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H9N5O2
IUPAC Name
8-amino-1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N
InChI
InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
InChIKey
ZZESAIGPDOBLKZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
95034
CAS Number
19410-53-8
DrugBank ID
DB01778
TTD ID
D0V0HJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Dihydroneopterinaldolase (Bact folB) TTG9CFY FOLB_ECOLI Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.