General Information of the Compound
| Compound ID |
CP0470050
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| Compound Name |
US8722896, (-)-(3R)-1-(3-Nitro-4- methoxybenzyl)-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 |
C27H34ClN3O6
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| Molecular Weight |
532.037
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| Canonical SMILES |
COc1ccc(CN2CC[C@H](C2)C(=O)N(CC(C)C)Cc2cc(Cl)c3OCCCOc3c2)cc1[N+]([O-])=O
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| InChI |
InChI=1S/C27H34ClN3O6/c1-18(2)14-30(16-20-11-22(28)26-25(13-20)36-9-4-10-37-26)27(32)21-7-8-29(17-21)15-19-5-6-24(35-3)23(12-19)31(33)34/h5-6,11-13,18,21H,4,7-10,14-17H2,1-3H3/t21-/m1/s1
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| InChIKey |
CGSHYJZDKOXBBM-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