General Information of the Compound
| Compound ID |
CP0484083
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| Compound Name |
5-[4-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]amino]butylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C63H85N12O9S3+
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| Molecular Weight |
1250.649
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C63H84N12O9S3/c1-8-74(9-2)46-22-25-51-56(36-46)84-57-37-47(75(10-3)11-4)23-26-52(57)60(51)53-27-24-50(39-58(53)87(81,82)83)86(79,80)66-32-18-17-31-65-30-16-15-21-54(68-59(76)38-49-42-85-63(64)72(49)7)61(77)69-55(62(78)67-45-28-33-70(5)34-29-45)35-48-41-73(43-71(48)6)40-44-19-13-12-14-20-44/h12-14,19-20,22-27,36-37,39,41-43,45,54-55,64-66H,8-11,15-18,21,28-35,38,40H2,1-7H3,(H2-2,67,68,69,76,77,78,81,82,83)/p+1/t54-,55-/m0/s1
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| InChIKey |
REXLKLUHUFLTNJ-XFSNFYKNSA-O
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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