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

General Information of Drug (ID: DR0034)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 238.2 Topological Polar Surface Area 95.7
Heavy Atom Count 17 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
69550
ChEBI ID
CHEBI:94615
CAS Number
652-37-9
Formula
C9H10N4O4
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
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
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 Acefylline activates filaggrin deimination by peptidylarginine deiminases in the upper epidermis. J Dermatol Sci. 2016 Feb;81(2):101-6.
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.

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