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Antiviral API
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Darunavir
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| Category | HIV Protease |
| CAS | 206361-99-1 |
| Description | Darunavir is a second generation protease inhibitor that targets the HIV-1 protease. It demonstrates extremely potent activity against the infectivity and replication of various strains of HIV-1, including several that are resistant to first generation protease inhibitors (IC50s = 3-30 nM). Darunavir has been reported to inhibit both cell-free diffusion and cell-to-cell spread of HIV-1 with IC50 values of 2.5 and 2.8 nM, respectively. |
Product Information
| Synonyms | TMC-114; TMC 114; TMC114; Prezista |
| IUPAC Name | [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| Molecular Weight | 547.67 |
| Molecular Formula | C27H37N3O7S |
| Canonical SMILES | CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N |
| InChI | InChI=1S/C27H37N3O7S/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/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 |
| InChIKey | CJBJHOAVZSMMDJ-HEXNFIEUSA-N |
| Melting Point | >90°C (dec.) |
| Purity | ≥98% |
| Density | 1.3±0.1 g/cm3 |
| Solubility | In Vitro: DMSO : ≥ 100 mg/mL(182.60 mM) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (4.56 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: ≥ 2.5 mg/mL (4.56 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (4.56 mM); Clear solution |
| Appearance | White to Pale Beige Solid |
| Application | HIV Protease Inhibitors |
| Storage | Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month |
| Complexity | 853 |
| Exact Mass | 547.23522170 |
| Index Of Refraction | 1.620 |
| In Vitro | Darunavir (TMC114, 1a) has a stability comparable to other protease inhibitors. Darunavir (TMC114, UIC-94017) blocks the infectivity and replication of each of HIV-1NL4-3 variants exposed to and selected for resistance to Ro 31-8959, MK-639, AG1341, or ABT 538 at concentrations up to 5 μM (IC50s, 0.003 to 0.029 μM), although it was less active against HIV-1NL4-3 variants selected for resistance to VX-478 (IC50, 0.22 μM). |
| In Vivo | Darunavir (TMC114, 1a) has a stability comparable to other protease inhibitors. |
| PSA | 148.80000 |
| Target | HIV; HIV Protease |
| XLogP3-AA | 2.9 |
