TENOFOVIR ALAFENAMIDE

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Synonyms
Status
Molecule Category Free-form
ATC J05AF13
UNII EL9943AG5J
EPA CompTox DTXSID50958941

Structure

InChI Key LDEKQSIMHVQZJK-CAQYMETFSA-N
Smiles CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChI
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29N6O5P
Molecular Weight 476.47
AlogP 2.97
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 143.48
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR FDA
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis B virus
- 40 - - -
Human immunodeficiency virus 1
5-5 1-10 - - -

Cross References

Resources Reference
CAS NUMBER 379270-37-8
ChEBI 90926
ChEMBL CHEMBL2107825
DrugBank DB09299
DrugCentral 4944
FDA SRS EL9943AG5J
PubChem 9574767
SureChEMBL SCHEMBL3107149
ZINC ZINC000100055899
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