General Information of the Compound
| Compound ID |
CP0475553
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Hydroxybenzyl)-N- (3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpyrrolidine-3- carboxamide
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| Structure |
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| Formula |
C26H34N2O4
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| Molecular Weight |
438.568
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| Canonical SMILES |
CC(C)CN(Cc1ccc2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2ccccc2O)C1
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| InChI |
InChI=1S/C26H34N2O4/c1-19(2)15-28(16-20-8-9-24-25(14-20)32-13-5-12-31-24)26(30)22-10-11-27(18-22)17-21-6-3-4-7-23(21)29/h3-4,6-9,14,19,22,29H,5,10-13,15-18H2,1-2H3/t22-/m1/s1
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| InChIKey |
PCWDNGPMDMURKX-JOCHJYFZSA-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