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

General Information of Drug (ID: DR0172)
Drug Name
BAX-2793Z
Synonyms
Bamifylline HCl; Bamifylline hydrochloride; Bamifylline hydrochloride [USAN]; Bamiphylline hydrochloride; Benzetamophylline hydrochloride; Pulmac; Trentadil; mono-HCl; 20684-06-4; 66466QLM3S; 8'-Benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline hydrochloride; 8-Benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)theophylline monohydrochloride; 8-Benzyl-7-(N-ethyl-N-(beta-hydroxyethyl)aminoethyl)theophylline hydrochloride; 8102 CB; AC 3810; CB 8102; EINECS 243-967-6; UNII-66466QLM3S
Indication Asthma [ICD11: CA23] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 421.9 Topological Polar Surface Area 81.9
Heavy Atom Count 29 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
68549
CAS Number
3736-86-5
TTD Drug ID
D0O7SP
Formula
C20H28ClN5O3
Canonical SMILES
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.Cl
InChI
1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
InChIKey
PDBXHPORMXSXKO-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
AC-119 DM003384
133436
Unclear 1 [3] , [4]
AC-85 DM003383
133435
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003826 BAX-2793Z AC-85 Unclear Unclear [3]
MR003827 BAX-2793Z AC-119 Unclear Unclear [3], [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]
References
1 Bamifylline in the therapy of asthmatic syndromes. Efficacy and side effects vs delayed-action theophylline anhydride. Minerva Med. 1990 Jan-Feb;81(1-2):93-7.;
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.
3 [Technique for the assay of bamifylline and some of its metabolites in plasma by high-performance liquid chromatography]
4 Evidence of pulmonary tropism of bamifylline and its main active metabolite

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