General Information of the Compound
| Compound ID |
CP0891047
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-4-((6-chloro-1H-indol-3-yl)methyl)-13-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C41H46ClN7O11
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| Molecular Weight |
848.31
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C41H46ClN7O11/c1-22(50)45-34(20-36(54)55)41(60)48-32(17-24-8-11-27(51)12-9-24)40(59)47-31(16-23-6-4-3-5-7-23)39(58)46-29(14-15-35(52)53)38(57)49-33(37(56)43-2)18-25-21-44-30-19-26(42)10-13-28(25)30/h3-13,19,21,29,31-34,44,51H,14-18,20H2,1-2H3,(H,43,56)(H,45,50)(H,46,58)(H,47,59)(H,48,60)(H,49,57)(H,52,53)(H,54,55)/t29-,31-,32-,33-,34-/m0/s1
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| InChIKey |
AETCUVXJDYCFEY-JUZBSFEJSA-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