General Information of the Compound
Compound ID
CP0036865
Compound Name
Atripla
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Synonyms
(R)-9-(2-Phosphonomethoxypropyl)adenine
(R)-9-(2-Phosphonylmethoxypropyl)adenine
(R)-PMPA
Apropovir
D,L-Tenofovir
GNA & Tenofovir
GS 1275
GS 1278
GS1278
HHA & Tenofovir
KS-5021
PMPA
PMPA-(R)
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-& Galanthus nivalis agglutinin (GNA)
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-& Hippeastrum hybrid agglutinin(HHA)
Phosphonic acid, [[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-(9CI)
Phosphonic acid, [[2-(6-amino-9H-purin-9
TFV
Tenefovir
Tenofovir
Viread (TN)
Viread, Tenofovir
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
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Structure
Formula
C9H14N5O4P
Molecular Weight
287.216
Canonical SMILES
C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
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InChI
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
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InChIKey
SGOIRFVFHAKUTI-ZCFIWIBFSA-N
CAS
147127-20-6
Physicochemical Property
logP
-0.0512
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
136.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
19

"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: 464205
SID: 12014981
ChEMBL ID
CHEMBL483
DrugBank ID
DB14126
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: PT00295, Capsid protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000617 Hep-G2/2.2.15 Homo sapiens (Human)  1
1
EC50 = 241.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00005, Reverse transcriptase/RNaseH
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000262 MT-2 Homo sapiens (Human)  1
1
IC50 = 380 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 380 nM
2 Kd = 3200 nM
3 Km = 1000000 nM
4 Km = 1900000 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
CC50 = 435000 nM
   TI
   LI
   LO
   TS
CL000617 Hep-G2/2.2.15 Homo sapiens (Human)  1
1
CC50 = 399000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tenofovir )
Drug Name Tenofovir
Company Gilead Sciences
Indication
Human immunodeficiency virus infection
Approved