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CHEBI:90951 - lumacaftor
| Formula | C24H18F2N2O5 |
| Net Charge | 0 |
| Average Mass | 452.413 |
| Monoisotopic Mass | 452.11838 |
| SMILES | Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 |
| 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) |
| InChIKey | UFSKUSARDNFIRC-UHFFFAOYSA-N |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | CFTR potentiator A membrane transport modulator that restores the chloride ion transport ability of defective cystic fibrosis transmembrane conductance regulator (CFTR) genes. |
| Application: | orphan drug Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| lumacaftor (CHEBI:90951) has role CFTR potentiator (CHEBI:66902) |
| lumacaftor (CHEBI:90951) has role orphan drug (CHEBI:71031) |
| lumacaftor (CHEBI:90951) is a aromatic amide (CHEBI:62733) |
| lumacaftor (CHEBI:90951) is a benzodioxoles (CHEBI:38298) |
| lumacaftor (CHEBI:90951) is a benzoic acids (CHEBI:22723) |
| lumacaftor (CHEBI:90951) is a cyclopropanes (CHEBI:51454) |
| lumacaftor (CHEBI:90951) is a organofluorine compound (CHEBI:37143) |
| lumacaftor (CHEBI:90951) is a pyridines (CHEBI:26421) |
| Incoming Relation(s) |
| Orkambi (CHEBI:90950) has part lumacaftor (CHEBI:90951) |
| IUPAC Name |
|---|
| 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid |
| INN | Source |
|---|---|
| lumacaftor | ChemIDplus |
| Synonyms | Source |
|---|---|
| VRT 826809 | ChemIDplus |
| VRT-826809 | ChemIDplus |
| VX 809 | ChemIDplus |
| VX-809 | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| 5010 | DrugCentral |
| D10134 | KEGG DRUG |
| Lumacaftor | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:12892616 | Reaxys |
| CAS:936727-05-8 | KEGG DRUG |
| CAS:936727-05-8 | ChemIDplus |
| Citations |
|---|