General Information of the Compound
| Compound ID |
CP0864956
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| Compound Name |
5-(N-((S)-6-((S)-3-(1-benzyl-1H-imidazol-3-ium-4-yl)-1-(1-methylpiperidin-4-ylamino)-1-oxopropan-2-ylamino)-5-(2-(2-imino-3-methyl-2,3-dihydrothiazol-4-yl)acetamido)-6-oxohexyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate
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| Structure |
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| Formula |
C58H73N11O9S3
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| Molecular Weight |
1164.491
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=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/C58H73N11O9S3/c1-7-68(8-2)42-19-22-46-51(31-42)78-52-32-43(69(9-3)10-4)20-23-47(52)55(46)48-24-21-45(34-53(48)81(75,76)77)80(73,74)61-27-15-14-18-49(63-54(70)33-44-37-79-58(59)66(44)6)56(71)64-50(57(72)62-40-25-28-65(5)29-26-40)30-41-36-67(38-60-41)35-39-16-12-11-13-17-39/h11-13,16-17,19-24,31-32,34,36-38,40,49-50,59,61H,7-10,14-15,18,25-30,33,35H2,1-6H3,(H3-,62,63,64,70,71,72,75,76,77)/t49-,50-/m0/s1
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| InChIKey |
DNZNOYVGGKZKRX-WLTNIFSVSA-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