Elsulfavirine
Antiretroviral prodrug used in combination therapy for the treatment of HIV-1 infection. Elsulfavirine is converted to the active metabolite VM1500A (deselsulfavirine), a non-nucleoside reverse transcriptase inhibitor that suppresses HIV replication by inhibiting viral reverse transcriptase
CAS Number: 868046-19-9
Molecular Mass: 629.3 g/mol
Formula: C24H17BrCl2FN3O5S
Smiles: CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F)Cl
Synonymes:
Elsulfavirine, N-[4-[[2-[4-Bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide, Elpida, VM-1500
Bioactivity: HIV-1 non-nucleoside reverse transcriptase inhibitor (NNRTI); antiretroviral prodrug
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Acetonitrile | 298.0 | Monoclinic polymorph | 3.44? | - |
| Cyclohexane | 298.0 | Monoclinic polymorph | 0.00003? | - |
Thermodynamic parameters of solution
| Solvent | Temperature [K] | Crystal form | ΔHsol [kJ/mol] | ΔSsol [J/mol/K] | ΔGsol [kJ/mol] | Reference |
|---|---|---|---|---|---|---|
| Acetonitrile | 298.0 | Monoclinic polymorph | - | - | 12.9 | - |
| Cyclohexane | 298.0 | Monoclinic polymorph | - | - | 140.7 | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 3730.2717 |
| PMI2 | 23062.4335 |
| PMI3 | 24188.2073 |
| NPR1 | 0.1542 |
| NPR2 | 0.9535 |
| RadiusOfGyration | 6.3645 |
| InertialShapeFactor | 0.0003 |
| Eccentricity | 0.9880 |
| Asphericity | 0.6106 |
| SpherocityIndex | 0.1076 |
| PBF | 0.9944 |