General Information of the Compound
| Compound ID |
CP0456488
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-(N-methyl-indol- 4-ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C28H36ClN3O3
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| Molecular Weight |
498.067
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2n(C)ccc12
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| InChI |
InChI=1S/C28H36ClN3O3/c1-19(2)17-32(18-21-13-24(29)27-26(14-21)34-11-6-12-35-27)28(33)20(3)15-30-16-22-7-5-8-25-23(22)9-10-31(25)4/h5,7-10,13-14,19-20,30H,6,11-12,15-18H2,1-4H3
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| InChIKey |
XHIQXRHIAJLOTA-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