General Information of the Compound
| Compound ID |
CP0542573
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| Compound Name |
2-[6-[(E)-2-[(3R,3aR,4R,5S,7aS)-6,6-difluoro-7a-hydroxy-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile
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| Structure |
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| Formula |
C24H22F2N2O3
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| Molecular Weight |
424.447
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| Canonical SMILES |
C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12
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| InChI |
InChI=1S/C24H22F2N2O3/c1-14-19(21-15(2)31-22(29)23(21,30)13-24(14,25)26)10-9-18-8-7-17(12-28-18)20-6-4-3-5-16(20)11-27/h3-10,12,14-15,19,21,30H,13H2,1-2H3/b10-9+/t14-,15+,19-,21-,23-/m0/s1
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| InChIKey |
RKRDXXXIGJTZKI-KJQHQIRPSA-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT01871, Proteinase-activated receptor 1