CAPRAVIRINE

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Synonyms
Status
Molecule Category Free-form
UNII VHC779598X
EPA CompTox DTXSID30170689

Structure

InChI Key YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Smiles CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Cl2N4O2S
Molecular Weight 451.38
AlogP 5.5
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 83.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR PubMed PubMed ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 47-68 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus
- 0.35-93 - - -
Human immunodeficiency virus 1
0.2 0.5-68 - - -

Cross References

Resources Reference
ChEMBL CHEMBL435128
DrugBank DB08502
FDA SRS VHC779598X
PDB S11
PubChem 1783
SureChEMBL SCHEMBL40347
ZINC ZINC000000538635
CONTENTS