General Information of the Compound
| Compound ID |
CP0504575
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| Compound Name |
(6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-15-benzyl-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 |
C36H46N8O7
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| Molecular Weight |
702.813
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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](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C36H46N8O7/c37-15-7-6-13-26-32(47)43-28(17-22-9-2-1-3-10-22)36(51)44-16-8-14-30(44)35(50)39-20-31(46)40-29(21-45)34(49)42-27(33(48)41-26)18-23-19-38-25-12-5-4-11-24(23)25/h1-5,9-12,19,26-30,38,45H,6-8,13-18,20-21,37H2,(H,39,50)(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
SCMAKGFCTGHJRW-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