General Information of the Compound
| Compound ID |
CP0446579
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| Compound Name |
1-[(1S,2S)-4,6-dichloro-1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-1,4-diazepane
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| Structure |
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| Formula |
C21H23Cl3N2O3S
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| Molecular Weight |
489.852
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| Canonical SMILES |
CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)c(Cl)c1
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| InChI |
InChI=1S/C21H23Cl3N2O3S/c1-30(27,28)14-3-4-20(18(24)11-14)29-21-16-9-13(22)10-17(23)15(16)12-19(21)26-7-2-5-25-6-8-26/h3-4,9-11,19,21,25H,2,5-8,12H2,1H3/t19-,21-/m0/s1
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| InChIKey |
FEPJBZUXDXSERS-FPOVZHCZSA-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