General Information of the Compound
| Compound ID |
CP0516674
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-(2,3- dimethylbenzylmethylamino)- N-(9-chloro-2,3,4,5-tetrahydro- 1-benzoxepin-7-ylmethyl)- N-isobutylpropanamide
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| Structure |
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| Formula |
C28H39ClN2O2
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| Molecular Weight |
471.085
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCCc2c1)C(=O)C(C)CNCc1cccc(C)c1C
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| InChI |
InChI=1S/C28H39ClN2O2/c1-19(2)17-31(18-23-13-24-10-6-7-12-33-27(24)26(29)14-23)28(32)21(4)15-30-16-25-11-8-9-20(3)22(25)5/h8-9,11,13-14,19,21,30H,6-7,10,12,15-18H2,1-5H3
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| InChIKey |
PSBUKBMQFWZBCA-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