General Information of the Compound
| Compound ID |
CP0482575
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| Compound Name |
5-[6-[[(5S)-5-[[2-(2-amino-3-methyl-1,3-thiazol-3-ium-4-yl)acetyl]amino]-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]hexylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate;2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C72H92F9N13O16S3
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| Molecular Weight |
1662.786
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| Canonical SMILES |
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C66H89N13O10S3.3C2HF3O2/c1-8-78(9-2)48-24-27-53-58(38-48)89-59-39-49(79(10-3)11-4)25-28-54(59)62(53)55-29-26-52(41-60(55)92(86,87)88)91(84,85)70-34-19-13-12-18-32-68-66(83)69-33-20-17-23-56(72-61(80)40-51-44-90-65(67)76(51)7)63(81)73-57(64(82)71-47-30-35-74(5)36-31-47)37-50-43-77(45-75(50)6)42-46-21-15-14-16-22-46;3*3-2(4,5)1(6)7/h14-16,21-22,24-29,38-39,41,43-45,47,56-57,67,70H,8-13,17-20,23,30-37,40,42H2,1-7H3,(H4-2,68,69,71,72,73,80,81,82,83,86,87,88);3*(H,6,7)/t56-,57-;;;/m0.../s1
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| InChIKey |
ZTLIYGFATXKANY-NARBMPSYSA-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