General Information of the Compound
| Compound ID |
CP0557542
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| Compound Name |
US9221831, 20
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| Structure |
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| Formula |
C29H32N2O3
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| Molecular Weight |
456.586
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C#N)c5O[C@@H]2[C@]3(CCN1C)c45
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| InChI |
InChI=1S/C29H32N2O3/c1-31-13-12-28-24-20-8-9-21(16-30)25(24)34-26(28)29(32-2)11-10-27(28,23(31)14-20)15-22(29)18-33-17-19-6-4-3-5-7-19/h3-9,22-23,26H,10-15,17-18H2,1-2H3/t22-,23-,26-,27-,28+,29-/m1/s1
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| InChIKey |
SLLRNVZTIOXEHG-IDMKRTBKSA-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