General Information of the Compound
| Compound ID |
CP0913576
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| Compound Name |
(5S,11S)-11-(2-chlorobenzyl)-5-isobutyl-2,3,4,5,10,11,13,14-octahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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| Structure |
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| Formula |
C32H41ClN4O4
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| Molecular Weight |
581.157
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| Canonical SMILES |
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C2(CCCC2)NC1=O
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| InChI |
InChI=1S/C32H41ClN4O4/c1-22(2)20-26-30(39)37-32(15-7-8-16-32)31(40)36-27(21-24-11-3-5-13-25(24)33)29(38)35-17-9-12-23-10-4-6-14-28(23)41-19-18-34-26/h3-6,9-14,22,26-27,34H,7-8,15-21H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b12-9-/t26-,27-/m0/s1
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| InChIKey |
XMQIMVLAPPWENI-MGXXSPPHSA-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