General Information of the Compound
| Compound ID |
CP0543290
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| Compound Name |
5-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)methylamino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylsulfamoyl]-2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C61H80N12O10S3
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| Molecular Weight |
1237.586
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| Canonical SMILES |
CCN(CC)C1C=CC2=C(c3ccc(cc3OC2=C1)N(CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NCC1CCN(C)CC1
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| InChI |
InChI=1S/C61H80N12O10S3/c1-8-72(9-2)43-20-23-48-53(32-43)83-54-33-44(73(10-3)11-4)21-24-49(54)57(48)50-25-22-47(35-55(50)86(80,81)82)85(78,79)67-61(77)63-28-16-15-19-51(65-56(74)34-46-39-84-60(62)70(46)7)59(76)66-52(58(75)64-36-41-26-29-68(5)30-27-41)31-45-38-71(40-69(45)6)37-42-17-13-12-14-18-42/h12-14,17-18,20-25,32-33,35,38-41,43,51-52,62H,8-11,15-16,19,26-31,34,36-37H2,1-7H3,(H5-,63,64,65,66,67,74,75,76,77,80,81,82)/t43?,51-,52-/m0/s1
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| InChIKey |
IXFHNWXEONTHTF-MHHIXCLPSA-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