Lumacaftor
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
Molecular Identity
Lumacaftor
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
PubChem CID: 16678941
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.
2D Structure
Properties
C24H18F2N2O5
Molecular Formula
452.40
Molecular Weight
g/mol
452.1184
Exact Mass
Da
4.4
XLogP
Drug-like (Lipinski: < 5)
97.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
776
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)OIsomeric SMILES
SMILES: CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)OSynonyms(20)
Lumacaftor936727-05-8VX-809VX 809VX809VRT-826809VRT 826809EGP8L81APKVRT8268093-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acidCHEBI:90951DTXSID30239523ORKAMBI COMPONENT LUMACAFTOR3-(6-(1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoic acidBenzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-
Data from PubChem (NCBI)
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Drug Network
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