General Information of the Compound
| Compound ID |
CP0556366
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| Compound Name |
US9221831, 66
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| Structure |
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| Formula |
C33H41N3O4
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| Molecular Weight |
543.708
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1cccc(c1)C(N)=N)OC
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| InChI |
InChI=1S/C33H41N3O4/c1-37-25-9-8-22-15-26-31-10-11-33(38-2,24(16-31)19-39-18-21-4-3-5-23(14-21)29(34)35)30-32(31,27(22)28(25)40-30)12-13-36(26)17-20-6-7-20/h3-5,8-9,14,20,24,26,30H,6-7,10-13,15-19H2,1-2H3,(H3,34,35)/t24-,26-,30-,31-,32+,33-/m1/s1
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| InChIKey |
JLAKHOAQFJJFAS-SMHPFREUSA-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