Details of the Drug

General Information of Drug (ID: DMVTSM8)

• Drug Name: Acefylline
• Synonyms: Carboxymethyltheophylline; Theophyllin-7-ylacetic acid; Theophylline-7-acetic acid; Theophyllineacetic acid; (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid; 1,3-Dimethylxanthine-7-acetic acid; 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid; 652-37-9; 7-(Carboxymethyl)theophylline; 7-Theophyllineacetic acid; 7-Theophyllinessigsaeure; 7-Theophyllinylacetic acid; 7-Theophyllinylessigsaeure; Acefylline; Acephylline; BRN 0279221; EINECS 211-490-2; MFCD00022832; NSC 52996; UNII-M494UE2YEP
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 238.2
  Logarithm of the Partition Coefficient (xlogp); -0.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C9H10N4O4
  IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
  Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
  InChI: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
  InChIKey: 1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
• Cross-matching ID:
  PubChem CID: 69550
  ChEBI ID: CHEBI:94615
  CAS Number: 652-37-9
  DrugBank ID: DB13573
  INTEDE ID: DR0034

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] PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.