General Information of the Compound
| Compound ID |
CP0553871
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(1R)-2-hydroxy-2-imino-1-methylsulfinylethyl]pyrrolidine-2-carboximidic acid
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| Synonyms |
CHEMBL434371
[D-Ncy(SO,methyl)10]acyline
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| Structure |
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| Formula |
C80H102ClN15O15S
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| Molecular Weight |
1581.306
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)S(C)=O
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| InChI |
InChI=1S/C80H102ClN15O15S/c1-46(2)37-62(71(102)88-61(18-11-12-35-84-47(3)4)80(110)96-36-14-19-69(96)78(109)95-79(70(82)101)112(8)111)89-73(104)65(40-52-23-30-59(31-24-52)85-48(5)98)91-75(106)66(41-53-25-32-60(33-26-53)86-49(6)99)93-77(108)68(45-97)94-76(107)67(43-55-15-13-34-83-44-55)92-74(105)64(39-51-21-28-58(81)29-22-51)90-72(103)63(87-50(7)100)42-54-20-27-56-16-9-10-17-57(56)38-54/h9-10,13,15-17,20-34,38,44,46-47,61-69,79,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,104)(H,90,103)(H,91,106)(H,92,105)(H,93,108)(H,94,107)(H,95,109)/t61-,62-,63+,64+,65+,66-,67+,68-,69-,79+,112?/m0/s1
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| InChIKey |
SELUBVJEWYERMJ-PGGNZVFSSA-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
Clinical Information about the Compound