General Information of the Compound
| Compound ID |
CP0442291
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| Compound Name |
US9688669, Example 101
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| Structure |
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| Formula |
C22H21FN2O4
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| Molecular Weight |
396.418
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| Canonical SMILES |
COC1(CC(C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1)OC
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| InChI |
InChI=1S/C22H21FN2O4/c1-27-22(28-2)10-15(11-22)7-6-14-8-17(13-24-12-14)19-20(29-21(26)25-19)16-4-3-5-18(23)9-16/h3-5,8-9,12-13,15,19-20H,10-11H2,1-2H3,(H,25,26)/t19-,20-/m1/s1
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| InChIKey |
VCLAAAADDKVCFX-WOJBJXKFSA-N
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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