General Information of the Compound
| Compound ID |
CP0484085
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| Compound Name |
5-[[(5S)-5-acetamido-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C55H72N9O9S2+
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| Molecular Weight |
1067.369
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(C)=O)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/C55H71N9O9S2/c1-8-63(9-2)41-20-23-45-50(32-41)73-51-33-42(64(10-3)11-4)21-24-46(51)53(45)47-25-22-44(34-52(47)75(70,71)72)74(68,69)56-28-16-15-19-48(57-38(5)65)54(66)59-49(55(67)58-40-26-29-60(6)30-27-40)31-43-36-62(37-61(43)7)35-39-17-13-12-14-18-39/h12-14,17-18,20-25,32-34,36-37,40,48-49,56H,8-11,15-16,19,26-31,35H2,1-7H3,(H2-2,57,58,59,65,66,67,70,71,72)/p+1/t48-,49-/m0/s1
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| InChIKey |
WOVMVLSCFRLYJY-GTMCEHENSA-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