loading...| Preferred Name |
lumacaftor |
|
| Synonyms |
3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid VX 809 lumacaftor VX-809 VRT 826809 VRT-826809 |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_90951 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:26718821 PMID:26416827 KEGG:D10134 PMID:26417173 PMID:24771136 Reaxys:12892616 PMID:26581802 PMID:26492939 CAS:936727-05-8 PMID:26506855 PMID:25981758 PMID:26510035 Wikipedia:Lumacaftor PMID:26510034 Drug_Central:5010 PMID:26567541 PMID:26071414 PMID:24973281 |
|
| definition |
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. |
|
| formula |
C24H18F2N2O5 |
|
| has role | ||
| has_exact_synonym |
3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
VX 809 lumacaftor VX-809 VRT 826809 VRT-826809 |
|
| id |
CHEBI:90951 |
|
| in_subset | ||
| 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 |
|
| label |
lumacaftor |
|
| mass |
452.408 |
|
| monoisotopicmass |
452.11838 |
|
| notation |
CHEBI:90951 |
|
| prefLabel |
lumacaftor |
|
| smiles |
C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1 |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_22723 http://purl.obolibrary.org/obo/CHEBI_51454 http://purl.obolibrary.org/obo/CHEBI_37143 http://purl.obolibrary.org/obo/CHEBI_62733 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_22723 http://purl.obolibrary.org/obo/CHEBI_51454 http://purl.obolibrary.org/obo/CHEBI_37143 http://purl.obolibrary.org/obo/CHEBI_62733 |