General Information of the Compound
| Compound ID |
CP0525771
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| Compound Name |
4-[2-[(1E,3E,5Z)-5-[1-[6-[6-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-6-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C64H82F6N6O14S2
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| Molecular Weight |
1337.51
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCCCCCNc2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C60H80N6O10S2.2C2HF3O2/c1-59(2)48-26-13-14-27-50(48)65(39-20-21-41-77(70,71)72)52(59)28-10-7-11-29-53-60(3,4)49-32-31-47(78(73,74)75)43-51(49)66(53)38-19-8-12-30-54(67)61-33-15-5-6-16-34-62-55-56(58(69)57(55)68)63-35-23-40-76-46-25-22-24-45(42-46)44-64-36-17-9-18-37-64;2*3-2(4,5)1(6)7/h7,10-11,13-14,22,24-29,31-32,42-43H,5-6,8-9,12,15-21,23,30,33-41,44H2,1-4H3,(H4-,61,62,63,67,68,69,70,71,72,73,74,75);2*(H,6,7)
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| InChIKey |
GRKGMBXLTYRDJR-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