| BioID | bio200396 |
|---|
| Name | ELEXACAFTOR |
|---|
| ChEMBL ID | CHEMBL4298128 |
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| Molecular Formula | C26H34F3N7O4S |
|---|
| Molecular Weight | 597.66 |
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| Molecular Weight (Monoisotopic) | 597.2345 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 4 |
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| Target ID | Tar81 |
|---|
| Target Name | None |
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| Synonyms | 3-PYRIDINECARBOXAMIDE, N-((1,3-DIMETHYL-1H-PYRAZOL-4-YL)SULFONYL)-6-(3-(3,3,3-TRIFLUORO-2,2-DIMETHYLPROPOXY)-1H-PYRAZOL-1-YL)-2-((4S)-2,2,4-TRIMETHYL-1-PYRROLIDINYL)-|ELEXACAFTOR|VX-445 |
|---|
| Smiles | Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C |
|---|
| Inchi | InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1 |
|---|
| Inchi Key | MVRHVFSOIWFBTE-INIZCTEOSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 1.0 |
|---|
| Bioactivities | 2.0 |
|---|
| Np Likeness Score | -1.18 |
|---|
| Records Key | ['ELEXACAFTOR', 'ELEXACAFTOR', 'ELEXACAFTOR', 'VX-445'] |
|---|
| Records Name | ['ELEXACAFTOR', 'ELEXACAFTOR', 'ELEXACAFTOR', 'Elexacaftor'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
|---|
