| Synonyms |
4-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide; 4-Hydroxy-3-[3-(4-cyanomethylphenylsulfonamido)phenyl]cyclopropyl)methyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one; Benzenesulfonamide, 4-cyano-N-(3-(cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta(b)pyran-3-yl)methyl)phenyl)- |
| IUPAC Name |
4-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide |
| Molecular Weight |
504.60 |
| Molecular Formula |
C28H28N2O5S |
| Canonical SMILES |
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O |
| InChI |
InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2 |
| InChIKey |
VCYQENLVFRTJIC-UHFFFAOYSA-N |
| Boiling Point |
721.3±70.0°C (Predicted) |
| Flash Point |
400.1ºC |
| Purity |
≥95% |
| Density |
1.39±0.1 g/cm3 (Predicted) |
| Solubility |
Soluble in DMSO |
| Appearance |
Solid powder |
| Storage |
Store at -20°C |
| Complexity |
1070 |
| Exact Mass |
504.17189317 |
| Index Of Refraction |
1.665 |
| In Vivo |
PNU-103017 is a selective HIV aspartyl protease inhibitor under evaluation as a potential oral treatment of Acquired Immunodeficiency Diseases. PNU-103017 is a racemic mixture of two enantiomers, designated PNU-103264 (R-) and PNU-103265 (S-). The Cmax (P≤0.0349), Cmin (P≤0.0168), and Cav (P≤0.0118) are significantly higher for the (R)- than the (S)-enantiomer, showing enantioselective pharmacokinetics of PNU-103017 in the dog. |
| PSA |
128.78000 |
| Target |
HIV Protease; HIV |
| Vapor Pressure |
7.22E-23mmHg at 25°C |
| XLogP3-AA |
5.1 |
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