Details of the Drug

General Information of Drug (ID: DM1O0DV)

Drug Name
Pradefovir
Synonyms Remofovir; Pradefovir mesylate; Remofovir mesylate; Hepavir-B; ICN 2001-3; MB-06866; MB-6866; Pradefovir (oral, hepatitis B), Ligand/Chiva
Indication
Disease Entry ICD 11 Status REF
Hepatitis virus infection 1E50-1E51 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 423.8
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H19ClN5O4P
IUPAC Name
9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
Canonical SMILES
C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
InChI
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
Cross-matching ID
PubChem CID
9604654
CAS Number
625095-60-5
UNII
GZE85Q9Q61
DrugBank ID
DB15550
TTD ID
D0D5CY
INTEDE ID
DR1827

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis B virus Reverse transcriptase (HBV RT) TTS5K1M DPOL_HBVA3 Modulator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00230503) Dose-Ranging Study of Pradefovir in Patients With Compensated Hepatitis B. U.S. National Institutes of Health.
2 DOI: 10.1128/AAC.01566-05
3 Metabolic activation of pradefovir by CYP3A4 and its potential as an inhibitor or inducer. Antimicrob Agents Chemother. 2006 Sep;50(9):2926-31.