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

General Information of Drug (ID: DR1827)
Drug Name
ICN-2001-3
Prodrug Info ICN-2001-3 is the prodrug of Adefovir
Synonyms Remofovir; MB 06866; Pradefovir [INN]; ZINC3939598; pradefovir; 625095-60-5; CHEMBL2096895; GZE85Q9Q61; SCHEMBL13680396; UNII-GZE85Q9Q61
Indication Viral hepatitis [ICD11: 1E51] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 423.8 Topological Polar Surface Area 114
Heavy Atom Count 28 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
9604654
CAS Number
625095-60-5
TTD Drug ID
D0D5CY
Formula
C17H19ClN5O4P
Canonical SMILES
C1COP(=O)(OC1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
InChI
1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1
InChIKey
GWNHAOBXDGOXRR-HJFSHJIFSA-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
Adefovir DM000854
60172
Unclear 1 [3]
Adefovir Dipivoxil DM002542
60871
Unclear 2 [3]
Cyclic prodrug of Adefovir 3 DM002540 N. A. Unclear 2 [3]
Adefovir Diphosphate DM000856
447863
Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002622 ICN-2001-3 Adefovir Unclear CYP3A4 [3]
MR002619 Adefovir Cyclic prodrug of Adefovir 3 Unclear Unclear [3]
MR002623 Adefovir Adefovir Dipivoxil(ADV-DP)2 Unclear Unclear [3]
MR002621 Adefovir Dipivoxil(ADV-DP)2 Adefovir Diphosphate(ADV-DP)4 Unclear Unclear [3]
MR002620 Cyclic prodrug of Adefovir 3 Adefovir Diphosphate(ADV-DP)4 Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00230503) Dose-Ranging Study of Pradefovir in Patients With Compensated Hepatitis B.
2 Metabolic activation of pradefovir by CYP3A4 and its potential as an inhibitor or inducer. Antimicrob Agents Chemother. 2006 Sep;50(9):2926-31.
3 Pradefovir: a prodrug that targets adefovir to the liver for the treatment of hepatitis B J Med Chem. 2008 Feb 14;51(3):666-76. doi: 10.1021/jm7012216.

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