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
Structure
3D MOL 2D MOL
#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
InChI=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)
InChIKey
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
69550
ChEBI ID
CHEMBL70246
CAS Number
652-37-9
UNII
M494UE2YEP
DrugBank ID
DB13573
INTEDE ID
DR0034
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.