General Information of the Compound
| Compound ID |
CP0423096
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| Compound Name |
4-[(2E)-2-[(2E,4E)-5-[1-[6-[6-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]hexylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C64H82F6N6O11S
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| Molecular Weight |
1257.446
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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)c2ccccc12
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| InChI |
InChI=1S/C60H80N6O7S.2C2HF3O2/c1-59(2)48-28-13-15-30-50(48)65(52(59)32-10-7-11-33-53-60(3,4)49-29-14-16-31-51(49)66(53)41-22-23-43-74(70,71)72)40-21-8-12-34-54(67)61-35-17-5-6-18-36-62-55-56(58(69)57(55)68)63-37-25-42-73-47-27-24-26-46(44-47)45-64-38-19-9-20-39-64;2*3-2(4,5)1(6)7/h7,10-11,13-16,24,26-33,44H,5-6,8-9,12,17-23,25,34-43,45H2,1-4H3,(H3-,61,62,63,67,68,69,70,71,72);2*(H,6,7)
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| InChIKey |
PMQKCGRFSSLTDY-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