General Information of the Compound
| Compound ID |
CP0795220
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| Compound Name |
US9227979, 3
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| Structure |
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| Formula |
C36H29N9O6S
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| Molecular Weight |
715.752
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| Canonical SMILES |
Cn1cc2c(nc(NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
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| InChI |
InChI=1S/C36H29N9O6S/c1-44-18-26-31(42-44)41-35(45-33(26)40-32(43-45)27-5-4-14-50-27)37-12-2-3-13-38-36(52)39-19-6-9-22(25(15-19)34(48)49)30-23-10-7-20(46)16-28(23)51-29-17-21(47)8-11-24(29)30/h4-11,14-18,46H,2-3,12-13H2,1H3,(H,48,49)(H,37,41,42)(H2,38,39,52)
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| InChIKey |
LCOCYLSQCMDGHJ-UHFFFAOYSA-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