General Information of the Compound
| Compound ID |
CP0409907
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| Compound Name |
2-[[(3R,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-1-oxo-3,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-9a-yl]amino]acetonitrile
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| Structure |
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| Formula |
C28H30FN3O2
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| Molecular Weight |
459.565
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| Canonical SMILES |
C[C@H]1OC(=O)[C@@]2(C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NCC#N
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| InChI |
InChI=1S/C28H30FN3O2/c1-18-26-25(12-11-23-10-9-21(17-31-23)19-6-4-7-22(29)15-19)24-8-3-2-5-20(24)16-28(26,27(33)34-18)32-14-13-30/h4,6-7,9-12,15,17-18,20,24-26,32H,2-3,5,8,14,16H2,1H3/b12-11+/t18-,20+,24-,25+,26+,28+/m1/s1
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| InChIKey |
OJJKXZHMPFIGDL-YKRQIDPYSA-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