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

General Information of Drug (ID: DR0654)
Drug Name
NSC-38348
Synonyms
Camphophyline; Corafil; Diaethylaminoaethyl-theophyllin; Dietamiphylline; Diethylaminoethyl theophylline; Diethylaminoethyltheophylline; Etamifilina [INN-Spanish]; Etamifillina [DCIT]; Etaminophylline; Etamiphyllin; Etamiphyllin [INN]; Etamiphylline; Etamiphylline [INN-French]; Etamiphyllinum [INN-Latin]; Milliphylline; Millophyline; Millophylline; Parephyllin; Queryl; R-3588; Solufilina; Soluphyline; 7-(2-(Diethylamino)ethyl)theophylline; 7-(Diethylaminoethyl)theophylline; NSC 38348; UNII-221A91BQ2S
Indication Asthma [ICD11: CA23] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 279.34 Topological Polar Surface Area 61.7
Heavy Atom Count 20 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
28329
ChEBI ID
CHEBI:135157
CAS Number
314-35-2
Formula
C13H21N5O2
Canonical SMILES
CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
InChIKey
AWKLBIOQCIORSB-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Demthyletamiphylline DM003527 N. A. Oxidation - N-Demethylation 1 [3]
Desethyletamiphylline DM003526 N. A. Oxidation - N-deethylation 1 [3]
Etamiphylline N-oxide DM003528 N. A. Oxidation - N-oxidation 1 [4]
Theophylline DM003086
2153
Oxidation - N-Dealkylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003970 NSC-38348 Desethyletamiphylline Oxidation - N-deethylation Unclear [3]
MR003971 NSC-38348 Demthyletamiphylline Oxidation - N-Demethylation Unclear [3]
MR003972 NSC-38348 Theophylline Oxidation - N-Dealkylation CYPIAE ... [3]
MR003973 NSC-38348 Etamiphylline N-oxide Oxidation - N-oxidation Unclear [4]
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]
Cytochrome P450 2EI (CYP2EI) DMEN128 . Not Available Not Available [3]
Cytochrome P450 IAE (CYPIAE) DMEN127 . Not Available Not Available [3]
References
1 Poor bronchodilator effect of oral etamiphylline in asthmatic children. Lancet. 1984 Apr 21;1(8382):914.
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.
3 The pharmacokinetics, metabolism and urinary detection time of etamiphylline in camels after intramuscular administration
4 Identification of etamiphylline and metabolites in equine plasma and urine by accurate mass and liquid chromatography/tandem mass spectrometry

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