General Information of the Compound
| Compound ID |
CP0415262
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| Compound Name |
(6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-15-(4-hydroxybenzyl)-6-(hydroxymethyl)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 |
C36H46N8O8
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| Molecular Weight |
718.812
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C36H46N8O8/c37-14-4-3-8-26-32(48)43-28(16-21-10-12-23(46)13-11-21)36(52)44-15-5-9-30(44)35(51)39-19-31(47)40-29(20-45)34(50)42-27(33(49)41-26)17-22-18-38-25-7-2-1-6-24(22)25/h1-2,6-7,10-13,18,26-30,38,45-46H,3-5,8-9,14-17,19-20,37H2,(H,39,51)(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
MHOYEIKMRVEDKB-IIZANFQQSA-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