General Information of the Compound
| Compound ID |
CP0401815
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| Compound Name |
(6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-6,15-bis(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 |
C42H50N8O8
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| Molecular Weight |
794.91
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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](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C42H50N8O8/c43-18-4-3-8-32-38(54)49-35(21-26-12-16-29(52)17-13-26)42(58)50-19-5-9-36(50)41(57)45-24-37(53)46-33(20-25-10-14-28(51)15-11-25)39(55)48-34(40(56)47-32)22-27-23-44-31-7-2-1-6-30(27)31/h1-2,6-7,10-17,23,32-36,44,51-52H,3-5,8-9,18-22,24,43H2,(H,45,57)(H,46,53)(H,47,56)(H,48,55)(H,49,54)/t32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
DUACTPOAIGDHJE-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