RO-0335 is a novel and potent diphenylether nonnucleoside reverse transcriptase inhibitor.With an IC50 of 1.1 nM, RO-0335 inhibits Wt HIV-1 and exhibits retained activity (IC50< 100 nM) against 92% of numerous clinical isolates that are resistant to NNRTIs.

Physicochemical Properties

Molecular Formula	C21H13BRCL2FN3O4S
Molecular Weight	573.22
Exact Mass	570.917
Elemental Analysis	C, 44.00; H, 2.29; Br, 13.94; Cl, 12.37; F, 3.31; N, 7.33; O, 11.16; S, 5.59
CAS #	867365-76-2
PubChem CID	11599486
Appearance	White to off-white solid powder
LogP	7.818
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	33
Complexity	854
Defined Atom Stereocenter Count	0
SMILES	N#CC1C=C(OC2C(F)=C(CC(NC3C(Cl)=CC(S(N)(=O)=O)=CC=3)=O)C=CC=2Br)C=C(Cl)C=1
InChi Key	SBUUICLVCQQMFP-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
Chemical Name	2-(4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)-N-(2-chloro-4-sulfamoylphenyl)acetamide
Synonyms	RO0335; RO-0335; RO 0335; depulfavirine
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. In vitro resistance development for RO-0335, a novel diphenylether nonnucleoside reverse transcriptase inhibitor. Antiviral Res. 2010;86(2):212-219.

Solubility Data

Solubility (In Vitro)

DMSO: ~250 mg/mL (~436.13 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.63 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.63 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.7445 mL	8.7227 mL	17.4453 mL
	5 mM	0.3489 mL	1.7445 mL	3.4891 mL
	10 mM	0.1745 mL	0.8723 mL	1.7445 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.