General Information of the Compound
| Compound ID |
CP0401816
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| Compound Name |
(6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-6,15-dibenzyltetradecahydropyrrolo[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 |
C42H50N8O6
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| Molecular Weight |
762.912
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C42H50N8O6/c43-20-10-9-18-32-38(52)49-35(23-28-14-5-2-6-15-28)42(56)50-21-11-19-36(50)41(55)45-26-37(51)46-33(22-27-12-3-1-4-13-27)39(53)48-34(40(54)47-32)24-29-25-44-31-17-8-7-16-30(29)31/h1-8,12-17,25,32-36,44H,9-11,18-24,26,43H2,(H,45,55)(H,46,51)(H,47,54)(H,48,53)(H,49,52)/t32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
GPNHXORKGQKPDB-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