General Information of the Compound
| Compound ID |
CP0411361
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Methylbenzyl)- N-(9-chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpiperidine-3- carboxamide
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| Structure |
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| Formula |
C28H37ClN2O3
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| Molecular Weight |
485.068
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C1CCCN(Cc2ccccc2C)C1
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| InChI |
InChI=1S/C28H37ClN2O3/c1-20(2)16-31(17-22-14-25(29)27-26(15-22)33-12-7-13-34-27)28(32)24-10-6-11-30(19-24)18-23-9-5-4-8-21(23)3/h4-5,8-9,14-15,20,24H,6-7,10-13,16-19H2,1-3H3
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| InChIKey |
JEKKOWNAXUJQAB-UHFFFAOYSA-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