General Information of the Compound
| Compound ID |
CP0409925
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Acetoxybenzyl)-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 |
C28H35ClN2O5
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| Molecular Weight |
515.05
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C1CCN(Cc2cccc(OC(C)=O)c2)C1
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| InChI |
InChI=1S/C28H35ClN2O5/c1-19(2)15-31(17-22-13-25(29)27-26(14-22)34-10-5-11-35-27)28(33)23-8-9-30(18-23)16-21-6-4-7-24(12-21)36-20(3)32/h4,6-7,12-14,19,23H,5,8-11,15-18H2,1-3H3
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| InChIKey |
MIWWOUVUSPKSIQ-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