Details of the Drug

General Information of Drug (ID: DMX2YH7)

Drug Name
NSC-6113
Synonyms
Theophylline, 8-chloro-; 1,3-Dimethyl-8-chloroxanthine; 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-; 8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione; 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 8-Chloro-theophylline; 8-Chlorotheophylline; 8-chloro-1,3-dimethyl-7H-purine-2,6-dione; 85-18-7; C7H7ClN4O2; CHEBI:59771; CHEMBL88611; EINECS 201-590-4; MFCD00005581; GE2UA340FM; RYIGNEOBDRVTHA-UHFFFAOYSA-N; UNII-GE2UA340FM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 214.61
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H7ClN4O2
IUPAC Name
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10661
ChEBI ID
CHEMBL88611
CAS Number
85-18-7
UNII
GE2UA340FM
DrugBank ID
DB14132
INTEDE ID
DR0025
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2)
Main DME 		DEJGDUW CP1A2_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Coleman J., Cox A. and Cowley N. (2011). Side Effects of Drugs Annual. Elsevier.