General Information of the Compound
| Compound ID |
CP0542574
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| Compound Name |
2-[6-[(E)-2-[(3R,3aR,4R,5S,7aS)-5-ethyl-6,6-difluoro-7a-hydroxy-3-methyl-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 |
C25H24F2N2O3
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| Molecular Weight |
438.474
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| Canonical SMILES |
CC[C@H]1[C@H](\C=C\c2ccc(cn2)-c2ccccc2C#N)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)CC1(F)F
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| InChI |
InChI=1S/C25H24F2N2O3/c1-3-21-20(22-15(2)32-23(30)24(22,31)14-25(21,26)27)11-10-18-9-8-17(13-29-18)19-7-5-4-6-16(19)12-28/h4-11,13,15,20-22,31H,3,14H2,1-2H3/b11-10+/t15-,20+,21+,22+,24+/m1/s1
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| InChIKey |
CMYAZTMBKLCUCV-SBHUKJBYSA-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