General Information of the Compound
| Compound ID |
CP0088272
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| Compound Name |
CHEBI:66901
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| Synonyms |
Ivacaftor
Kalydeco (TN)
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| Structure |
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| Formula |
C24H28N2O3
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| Molecular Weight |
392.499
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| Canonical SMILES |
CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
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| InChI |
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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| InChIKey |
PURKAOJPTOLRMP-UHFFFAOYSA-N
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| CAS |
873054-44-5
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02042, Cystic fibrosis transmembrane conductance regulator
Cell-based Assay
Clinical Information about the Compound