General Information of the Compound
| Compound ID |
CP0549335
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-(6-chloro-1,3- benzodioxole-5-methylamino)- N-(9-chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C26H32Cl2N2O5
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| Molecular Weight |
523.457
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cc2OCOc2cc1Cl
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| InChI |
InChI=1S/C26H32Cl2N2O5/c1-16(2)13-30(14-18-7-21(28)25-24(8-18)32-5-4-6-33-25)26(31)17(3)11-29-12-19-9-22-23(10-20(19)27)35-15-34-22/h7-10,16-17,29H,4-6,11-15H2,1-3H3
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| InChIKey |
ASMVRJQSDPPCKK-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