Darunavir ethanolateProduct ingredient for Darunavir
- Name
- Darunavir ethanolate
- Drug Entry
- Darunavir
Darunavir is a protease inhibitor used with other HIV protease inhibitor drugs as well as ritonavir for the effective management of HIV-1 infection.17 As a second-generation protease inhibitor, darunavir is designed to combat resistance to standard HIV therapy.2,5 It was initially approved by the FDA in 2006.17
Darunavir is being studied as a possible treatment for SARS-CoV-2, the coronavirus responsible for COVID-19, due to in vitro evidence supporting its ability to combat this infection.14 Clinical trials are underway and are expected to conclude in August 2020.19
- Accession Number
- DBSALT001338
- Structure
Structure for Darunavir ethanolate (DBSALT001338)
- Synonyms
- Darunavir ethnolate
- UNII
- 33O78XF0BW
- CAS Number
- 635728-49-3
- Weight
- Average: 593.74
Monoisotopic: 593.277086531 - Chemical Formula
- C29H43N3O8S
- InChI Key
- QWSHKNICRJHQCY-VBTXLZOXSA-N
- InChI
- InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1
- IUPAC Name
- (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate; ethanol
- SMILES
- CCO.[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
- External Links
- ChemSpider
- 21230319
- ChEMBL
- CHEMBL1201127
- Wikipedia
- Darunavir
- Predicted Properties
Property Value Source Water Solubility 0.0668 mg/mL ALOGPS logP 1.76 ALOGPS logP 2.82 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.59 Chemaxon pKa (Strongest Basic) 2.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 140.42 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 142.34 m3·mol-1 Chemaxon Polarizability 57.24 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon