EMIVIRINE

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Synonyms
Status
Molecule Category Free-form
UNII X87G8IX72O
EPA CompTox DTXSID80164437

Structure

InChI Key MLILORUFDVLTSP-UHFFFAOYSA-N
Smiles CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChI
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O3
Molecular Weight 302.37
AlogP 2.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 64.09
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
2-20 8-800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1-30 4-300 - - -
Human immunodeficiency virus 1
4.2-80 8-800 - - -

Cross References

Resources Reference
ChEBI 44143
ChEMBL CHEMBL35033
DrugBank DB08188
FDA SRS X87G8IX72O
PDB MKC
PubChem 65013
SureChEMBL SCHEMBL140546
ZINC ZINC000001536588
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