General Information of the Compound
| Compound ID |
CP0492575
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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-[6-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]hexyl]hexanamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C61H76F6N6O8
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| Molecular Weight |
1135.301
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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)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12
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| InChI |
InChI=1S/C57H74N6O4.2C2HF3O2/c1-56(2)45-27-14-16-29-47(45)61(5)49(56)31-11-8-12-32-50-57(3,4)46-28-15-17-30-48(46)63(50)39-22-9-13-33-51(64)58-34-18-6-7-19-35-59-52-53(55(66)54(52)65)60-36-24-40-67-44-26-23-25-43(41-44)42-62-37-20-10-21-38-62;2*3-2(4,5)1(6)7/h8,11-12,14-17,23,25-32,41H,6-7,9-10,13,18-22,24,33-40,42H2,1-5H3,(H2-,58,59,60,64,65,66);2*(H,6,7)
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| InChIKey |
LXWJOSNIOMYQMS-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