General Information of the Compound
| Compound ID |
CP0475317
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| Compound Name |
5-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-(oxan-4-ylamino)-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C58H73N10O10S3+
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| Molecular Weight |
1166.483
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCOCC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C58H72N10O10S3/c1-7-67(8-2)41-19-22-46-51(31-41)78-52-32-42(68(9-3)10-4)20-23-47(52)55(46)48-24-21-45(34-53(48)81(74,75)76)80(72,73)60-27-15-14-18-49(62-54(69)33-44-37-79-58(59)65(44)6)56(70)63-50(57(71)61-40-25-28-77-29-26-40)30-43-36-66(38-64(43)5)35-39-16-12-11-13-17-39/h11-13,16-17,19-24,31-32,34,36-38,40,49-50,59-60H,7-10,14-15,18,25-30,33,35H2,1-6H3,(H2-2,61,62,63,69,70,71,74,75,76)/p+1/t49-,50-/m0/s1
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| InChIKey |
ANLBZWZSJVURRX-WLTNIFSVSA-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