General Information of the Compound
Compound ID
CP0410735
Compound Name
Adefovir dipivoxil
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Synonyms
(((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) 2,2-dimethylpropanoate
((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid, diester with hydroxymethyl pivalate
9-(2-((-Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine
9-(2-((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)ethyl)adenine
ADV
Adefovir Dipivoxil
Adefovir depivoxil
Adefovir dipivoxil (USAN)
Adefovir pivoxil
Adefovir pivoxil (JAN)
Adefovirdipivoxl
Bis(POM)-PMEA
Bis(pivaloyloxymethyl)-9-(2-phosphonylmethoxyethyl)adenine
Bis(pom)PMEA
Bis-POM PMEA
Bis-POM PMEA, Adefovir Dipivoxil
Bis-POM PMEA, Preveon, Hepsera, Adefovir Dipivoxil
GS 0840
GS 840;Piv2PMEA
GS-0840
GS-840
Hepsera
Hepsera (TM)
Hepsera (TN)
Preveon
Preveon (TN)
Propanoic acid, 2,2-dimethyl-, (((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphinylidene)bis(oxymethylene) ester
Propanoic acid,2,2-dimethyl-(((2-(6-amino-9H-purin-9-yl)ehtoxy)mehtyl)phosphinyldiene)bis(oxymehtylene)ester
YouHeDing
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
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Structure
Formula
C20H32N5O8P
Molecular Weight
501.477
Canonical SMILES
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C
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InChI
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
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InChIKey
WOZSCQDILHKSGG-UHFFFAOYSA-N
CAS
142340-99-6
Physicochemical Property
logP
2.7025
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
166.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
13
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 60871
SID: 14908863
ChEMBL ID
CHEMBL922
DrugBank ID
DB00718
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04542, Bile salt export pump
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 46000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04064, Solute carrier family 22 member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13500 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000617 Hep-G2/2.2.15 Homo sapiens (Human)  1
1
CC50 = 438920 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Adefovir Dipivoxil )
Drug Name Adefovir Dipivoxil
Company Gilead Sciences
Indication
Hepatitis B virus infection
Approved