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
RYIGNEOBDRVTHA-UHFFFAOYSA-N
InChIKey
1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
Cross-matching ID
PubChem CID
10661
ChEBI ID
CHEBI:59771
CAS Number
85-18-7
INTEDE ID
DR0025

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.