General Information of the Compound
| Compound ID |
CP0407725
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Nitrobenzyl)-N- (9-chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpyrrolidine-3- carboxamide
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| Structure |
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| Formula |
C26H32ClN3O5
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| Molecular Weight |
502.011
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2ccccc2[N+]([O-])=O)C1
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| InChI |
InChI=1S/C26H32ClN3O5/c1-18(2)14-29(15-19-12-22(27)25-24(13-19)34-10-5-11-35-25)26(31)21-8-9-28(17-21)16-20-6-3-4-7-23(20)30(32)33/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1
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| InChIKey |
LIVGZCDNFJHPIQ-OAQYLSRUSA-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