Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0025)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 214.61 Topological Polar Surface Area 69.3
Heavy Atom Count 14 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
10661
ChEBI ID
CHEBI:59771
CAS Number
85-18-7
Formula
C7H7ClN4O2
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
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
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
References
1 Drug Discovery: A History. Edited by Walter Sneader. Page: 405.
2 Coleman J., Cox A. and Cowley N. (2011). Side Effects of Drugs Annual. Elsevier.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.