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
• #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
  UNII: GE2UA340FM
  DrugBank ID: DB14132
  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]

References

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