General Information of the Compound
| Compound ID |
CP0536252
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| Compound Name |
US8551978, I-31
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| Structure |
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| Formula |
C48H49ClN6O8
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| Molecular Weight |
873.407
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| Canonical SMILES |
COc1cc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C48H49ClN6O8/c1-54(45(59)21-24-55-22-19-34(20-23-55)63-48(61)52-39-14-7-6-13-35(39)30-9-4-3-5-10-30)33-12-8-11-31(25-33)47(60)51-40-27-43(62-2)32(26-38(40)49)28-50-29-42(57)36-15-17-41(56)46-37(36)16-18-44(58)53-46/h3-18,25-27,34,42,50,56-57H,19-24,28-29H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/t42-/m0/s1
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| InChIKey |
FZESBWXQNCWDRI-WBCKFURZSA-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