General Information of the Compound
| Compound ID |
CP0520880
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| Compound Name |
4-[(2E)-2-[(2E,4E)-5-[1-[6-[4-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]butylamino]-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 |
C62H78F6N6O11S
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| Molecular Weight |
1229.392
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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)NCCCCNc2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)c2ccccc12
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| InChI |
InChI=1S/C58H76N6O7S.2C2HF3O2/c1-57(2)46-26-11-13-28-48(46)63(50(57)30-8-5-9-31-51-58(3,4)47-27-12-14-29-49(47)64(51)39-20-21-41-72(68,69)70)38-19-6-10-32-52(65)59-33-15-16-34-60-53-54(56(67)55(53)66)61-35-23-40-71-45-25-22-24-44(42-45)43-62-36-17-7-18-37-62;2*3-2(4,5)1(6)7/h5,8-9,11-14,22,24-31,42H,6-7,10,15-21,23,32-41,43H2,1-4H3,(H3-,59,60,61,65,66,67,68,69,70);2*(H,6,7)
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| InChIKey |
APTAKTZLMIPLMI-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