General Information of the Compound
| Compound ID |
CP0547140
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-((3- hydroxy)benzylamino)-N- (9-chloro-3,3-difluoro-3,4- dihydro-2H-1,5- benzodioxepin-7-ylmethyl)- N-isobutylpropanamide
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| Structure |
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| Formula |
C25H31ClF2N2O4
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| Molecular Weight |
496.982
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCC(F)(F)COc2c1)C(=O)C(C)CNCc1cccc(O)c1
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| InChI |
InChI=1S/C25H31ClF2N2O4/c1-16(2)12-30(24(32)17(3)10-29-11-18-5-4-6-20(31)7-18)13-19-8-21(26)23-22(9-19)33-14-25(27,28)15-34-23/h4-9,16-17,29,31H,10-15H2,1-3H3
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| InChIKey |
XHHXVPPZNWSUHG-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