General Information of the Compound
| Compound ID |
CP0570657
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| Compound Name |
US9221831, 69
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| Structure |
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| Formula |
C32H36N2O3
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| Molecular Weight |
496.651
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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(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C32H36N2O3/c1-35-32-12-11-30(16-25(32)20-36-19-22-5-3-2-4-6-22)26-15-23-9-10-24(17-33)28-27(23)31(30,29(32)37-28)13-14-34(26)18-21-7-8-21/h2-6,9-10,21,25-26,29H,7-8,11-16,18-20H2,1H3/t25-,26-,29-,30-,31+,32-/m1/s1
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| InChIKey |
MURMLBYVEFQASE-FTLQBOQPSA-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