Lumacaftor
CAS: 936727-05-8
| 1 | Lumacaftor |
| 2 | VX-809 |
| 3 | VX 809 |
| 4 | VX809 |
| 5 | VRT-826809 |
Lumacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an organofluorine compound, a member of benzodioxoles, a member of cyclopropanes and an aromatic amide.
| Molecular Formula | C24H18F2N2O5 |
|---|---|
| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 452.4000 |
| InChIKey | UFSKUSARDNFIRC-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) |
| XLogP | 4.4000 |
| ExactMass | 452.1184 |
| MonoisotopicMass | 452.1184 |
| TPSA | 97.8000 |
| Complexity | 776.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 8 |
| RotatableBondCount | 5 |
| HeavyAtomCount | 33 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 3088 |
| PatentFamilyCount | 715 |
| LiteratureCount | 867 |