General Information of the Compound
| Compound ID |
CP0577402
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| Compound Name |
(3R,3aR,4R,5S,7aS)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
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| Structure |
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| Formula |
C23H22F3NO3
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| Molecular Weight |
417.427
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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)-c3cccc(F)c3)[C@H]12
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| InChI |
InChI=1S/C23H22F3NO3/c1-13-19(20-14(2)30-21(28)22(20,29)12-23(13,25)26)9-8-18-7-6-16(11-27-18)15-4-3-5-17(24)10-15/h3-11,13-14,19-20,29H,12H2,1-2H3/b9-8+/t13-,14+,19-,20-,22-/m0/s1
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| InChIKey |
PRPIXHLBIZPOEK-HCAPQHCESA-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