General Information of the Compound
| Compound ID |
CP0539568
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| Compound Name |
5-[12-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1,1-dimethylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]dodecylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C73H105N13O10S3+2
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| Molecular Weight |
1420.925
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C73H103N13O10S3/c1-9-84(10-2)55-31-34-60-65(45-55)96-66-46-56(85(11-3)12-4)32-35-61(66)69(60)62-36-33-59(48-67(62)99(93,94)95)98(91,92)77-41-26-20-18-16-14-13-15-17-19-25-39-75-73(90)76-40-27-24-30-63(79-68(87)47-58-51-97-72(74)82(58)6)70(88)80-64(71(89)78-54-37-42-86(7,8)43-38-54)44-57-50-83(52-81(57)5)49-53-28-22-21-23-29-53/h21-23,28-29,31-36,45-46,48,50-52,54,63-64,74,77H,9-20,24-27,30,37-44,47,49H2,1-8H3,(H3-3,75,76,78,79,80,87,88,89,90,93,94,95)/p+2/t63-,64-/m0/s1
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| InChIKey |
BIQZUGYXWKVLQS-VKOZLBNWSA-P
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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