General Information of the Compound
| Compound ID |
CP0437399
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| Compound Name |
6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[4-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]butyl]hexanamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C59H72F6N6O8
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| Molecular Weight |
1107.247
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| Canonical SMILES |
OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2/N(CCCCCC(=O)NCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12
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| InChI |
InChI=1S/C55H70N6O4.2C2HF3O2/c1-54(2)43-25-12-14-27-45(43)59(5)47(54)29-9-6-10-30-48-55(3,4)44-26-13-15-28-46(44)61(48)37-20-7-11-31-49(62)56-32-16-17-33-57-50-51(53(64)52(50)63)58-34-22-38-65-42-24-21-23-41(39-42)40-60-35-18-8-19-36-60;2*3-2(4,5)1(6)7/h6,9-10,12-15,21,23-30,39H,7-8,11,16-20,22,31-38,40H2,1-5H3,(H2-,56,57,58,62,63,64);2*(H,6,7)
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| InChIKey |
SBPJVQCWJGVIKJ-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