General Information of the Compound
| Compound ID |
CP0854591
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| Compound Name |
US9394275, I-31
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| Structure |
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| Formula |
C49H52N6O8
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| Molecular Weight |
852.989
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| Canonical SMILES |
COc1cc(NC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C49H52N6O8/c1-31-26-34(29-50-30-43(57)38-16-18-42(56)47-39(38)17-19-45(58)53-47)44(62-3)28-41(31)51-48(60)33-12-9-13-35(27-33)54(2)46(59)22-25-55-23-20-36(21-24-55)63-49(61)52-40-15-8-7-14-37(40)32-10-5-4-6-11-32/h4-19,26-28,36,43,50,56-57H,20-25,29-30H2,1-3H3,(H,51,60)(H,52,61)(H,53,58)/t43-/m0/s1
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| InChIKey |
DCOBSJKPIIJIFQ-QLKFWGTOSA-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