ETRAVIRINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AG04
UNII 0C50HW4FO1
EPA CompTox DTXSID30181412

Structure

InChI Key PYGWGZALEOIKDF-UHFFFAOYSA-N
Smiles Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15BrN6O
Molecular Weight 435.29
AlogP 4.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 120.64
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
2-46 0.6-980 - - 32.7
Enzyme
2-46 0.6-980 - - 32.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
HIV-1 M:B_Lai
- 1.4 - - -
Homo sapiens
1-19 - - - -
Human immunodeficiency virus
5 1-73 - - -
Human immunodeficiency virus 1
0.00017-575 0.6-980 - - 32.7-93.3
Human immunodeficiency virus type 1 BH10
- 14-18 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
11 - - - -
Plasmodium falciparum
- 409-726 - - 91.68

Cross References

Resources Reference
ChEBI 63589
ChEMBL CHEMBL308954
DrugBank DB06414
DrugCentral 1115
FDA SRS 0C50HW4FO1
KEGG D04112
PDB 65B
PharmGKB PA166014703
PubChem 193962
SureChEMBL SCHEMBL52691
ZINC ZINC000000602632
CONTENTS