General Information of the Compound
| Compound ID |
CP0914904
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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-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 |
C70H97N13O10S3
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| Molecular Weight |
1376.828
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)[nH]4)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/C70H97N13O10S3/c1-6-82(7-2)54-28-31-57-62(43-54)93-63-44-55(83(8-3)9-4)29-32-58(63)66(57)59-33-30-56(45-64(59)96(90,91)92)95(88,89)75-38-23-17-15-13-11-10-12-14-16-22-36-72-70(87)73-37-24-21-27-60(78-65(84)42-53-48-94-69(71)77-53)67(85)79-61(68(86)76-51-34-39-80(5)40-35-51)41-52-47-81(49-74-52)46-50-25-19-18-20-26-50/h18-20,25-26,28-33,43-45,47-49,51,60-61,75H,6-17,21-24,27,34-42,46H2,1-5H3,(H7-,71,72,73,76,77,78,79,84,85,86,87,90,91,92)/t60-,61-/m0/s1
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| InChIKey |
MZSXCOUMVALANT-OBXNHJGZSA-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