General Information of the Compound
| Compound ID |
CP0578322
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| Compound Name |
2-[6-[(E)-2-[(3R,3aS,4S,5R,6R,6aS,9aR)-3,5,6,8-tetramethyl-1-oxo-3,3a,4,5,6,6a,7,9-octahydrofuro[3,4-d]isoindol-4-yl]ethenyl]pyridin-3-yl]benzonitrile
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| Structure |
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| Formula |
C28H31N3O2
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| Molecular Weight |
441.575
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| Canonical SMILES |
C[C@H]1OC(=O)[C@]23CN(C)C[C@H]2[C@H](C)[C@@H](C)[C@H](\C=C\c2ccc(cn2)-c2ccccc2C#N)[C@H]13
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| InChI |
InChI=1S/C28H31N3O2/c1-17-18(2)25-15-31(4)16-28(25)26(19(3)33-27(28)32)23(17)12-11-22-10-9-21(14-30-22)24-8-6-5-7-20(24)13-29/h5-12,14,17-19,23,25-26H,15-16H2,1-4H3/b12-11+/t17-,18-,19-,23+,25+,26+,28-/m1/s1
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| InChIKey |
IQLDSQMKYNOLSY-NMEDCDPJSA-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