ENTECAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AF10
UNII 5968Y6H45M
EPA CompTox DTXSID00943185

Structure

InChI Key QDGZDCVAUDNJFG-FXQIFTODSA-N
Smiles C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N5O3
Molecular Weight 277.28
AlogP -0.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 130.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
DNA polymerase/reverse transcriptase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
0.24 - - - 22.58-98.07
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
HBV genotype D
3.8 - - - -
Hepatitis B virus
0.0022-800 0.06-0.18 - - 17.9-98.07
Homo sapiens
3 - - - -
Human immunodeficiency virus
0.1 - - - -
Human immunodeficiency virus 1
26-839 - - - -

Cross References

Resources Reference
CAS NUMBER 209216-23-9
ChEBI 473990
ChEMBL CHEMBL713
DrugBank DB00442
DrugCentral 1019
FDA SRS 5968Y6H45M
Human Metabolome Database HMDB0014585
PharmGKB PA164784025
PubChem 135526609
SureChEMBL SCHEMBL28648
ZINC ZINC000003802690
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