Coblopasvir diHCl (KW-136 dihydrochloride) is a pangenotypic non-structural protein 5A (NS5A) inhibitor with the potential to be used for the treatment of chronic hepatitis C virus infection.
Physicochemical Properties
| Molecular Formula | C41H52CL2N8O8 |
| Molecular Weight | 855.81 |
| Exact Mass | 854.328 |
| CAS # | 1966138-53-3 |
| Related CAS # | Coblopasvir;1312608-46-0 |
| PubChem CID | 141537347 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 13 |
| Heavy Atom Count | 59 |
| Complexity | 1410 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | C(N1CCC[C@H]1C1=NC=C(C2C=CC(C3C=CC(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)N4)=CC=3)=C3OCOC=23)N1)(=O)[C@H](C(C)C)NC(=O)OC.Cl.Cl |
| InChi Key | NQXPKJCTLPFQIS-KJIUXTSNSA-N |
| InChi Code | InChI=1S/C41H50N8O8.2ClH/c1-22(2)32(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-19-28(44-36)25-13-11-24(12-14-25)26-15-16-27(35-34(26)56-21-57-35)29-20-43-37(45-29)31-10-8-18-49(31)39(51)33(23(3)4)47-41(53)55-6;;/h11-16,19-20,22-23,30-33H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);2*1H/t30-,31-,32-,33-;;/m0../s1 |
| Chemical Name | methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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]. Coblopasvir and sofosbuvir for treatment of chronic hepatitis C virus infection in China: A single-arm, open-label, phase 3 trial. Liver Int. 2020;40(11):2685-2693. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~58.42 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.92 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (2.92 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 25.0 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 | 1.1685 mL | 5.8424 mL | 11.6848 mL | |
| 5 mM | 0.2337 mL | 1.1685 mL | 2.3370 mL | |
| 10 mM | 0.1168 mL | 0.5842 mL | 1.1685 mL |