General Information of the Compound
| Compound ID |
CP0904667
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| Compound Name |
5-(N-(12-(3-((S)-6-((S)-3-(1-benzyl-1H-imidazol-3-ium-4-yl)-1-(1-methylpiperidinium-4-ylamino)-1-oxopropan-2-ylamino)-5-(2-(2-imino-3-methyl-2,3-dihydrothiazol-4-yl)acetamido)-6-oxohexyl)ureido)dodecyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate
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| Structure |
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| Formula |
C71H99N13O10S3
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| Molecular Weight |
1390.855
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
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| InChI |
InChI=1S/C71H99N13O10S3/c1-7-83(8-2)54-29-32-58-63(43-54)94-64-44-55(84(9-3)10-4)30-33-59(64)67(58)60-34-31-57(46-65(60)97(91,92)93)96(89,90)76-39-24-18-16-14-12-11-13-15-17-23-37-73-71(88)74-38-25-22-28-61(78-66(85)45-56-49-95-70(72)81(56)6)68(86)79-62(69(87)77-52-35-40-80(5)41-36-52)42-53-48-82(50-75-53)47-51-26-20-19-21-27-51/h19-21,26-27,29-34,43-44,46,48-50,52,61-62,72,76H,7-18,22-25,28,35-42,45,47H2,1-6H3,(H5-,73,74,77,78,79,85,86,87,88,91,92,93)/t61-,62-/m0/s1
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| InChIKey |
UGDSSONXTKPDRJ-TVHLTLAGSA-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