General Information of the Compound
| Compound ID |
CP0573792
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-((2-methoxy-3- nitro)benzylamino)-N-(9- chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C26H34ClN3O6
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| Molecular Weight |
520.026
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| Canonical SMILES |
COc1c(CNCC(C)C(=O)N(CC(C)C)Cc2cc(Cl)c3OCCCOc3c2)cccc1[N+]([O-])=O
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| InChI |
InChI=1S/C26H34ClN3O6/c1-17(2)15-29(16-19-11-21(27)25-23(12-19)35-9-6-10-36-25)26(31)18(3)13-28-14-20-7-5-8-22(30(32)33)24(20)34-4/h5,7-8,11-12,17-18,28H,6,9-10,13-16H2,1-4H3
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| InChIKey |
MMNQWRNHESEYOL-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