General Information of the Compound
| Compound ID |
CP0423093
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| Compound Name |
4-[2-[(1E,3E,5Z)-5-[1-[6-[4-[[3,4-dioxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobuten-1-yl]amino]butylamino]-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 |
C62H78F6N6O14S2
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| Molecular Weight |
1309.456
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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)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C58H76N6O10S2.2C2HF3O2/c1-57(2)46-24-11-12-25-48(46)63(37-18-19-39-75(68,69)70)50(57)26-8-5-9-27-51-58(3,4)47-30-29-45(76(71,72)73)41-49(47)64(51)36-17-6-10-28-52(65)59-31-13-14-32-60-53-54(56(67)55(53)66)61-33-21-38-74-44-23-20-22-43(40-44)42-62-34-15-7-16-35-62;2*3-2(4,5)1(6)7/h5,8-9,11-12,20,22-27,29-30,40-41H,6-7,10,13-19,21,28,31-39,42H2,1-4H3,(H4-,59,60,61,65,66,67,68,69,70,71,72,73);2*(H,6,7)
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| InChIKey |
FXGVLBNUYKQDON-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