General Information of the Compound
| Compound ID |
CP0518872
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| Compound Name |
(6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-15-benzyl-6-(4-hydroxybenzyl)tetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone
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| Structure |
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| Formula |
C42H50N8O7
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| Molecular Weight |
778.911
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C42H50N8O7/c43-19-7-6-13-32-38(53)49-35(22-26-9-2-1-3-10-26)42(57)50-20-8-14-36(50)41(56)45-25-37(52)46-33(21-27-15-17-29(51)18-16-27)39(54)48-34(40(55)47-32)23-28-24-44-31-12-5-4-11-30(28)31/h1-5,9-12,15-18,24,32-36,44,51H,6-8,13-14,19-23,25,43H2,(H,45,56)(H,46,52)(H,47,55)(H,48,54)(H,49,53)/t32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
KDGZTJLQBHKMFI-XYPUQJIVSA-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