General Information of the Compound
| Compound ID |
CP0538086
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(3-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea
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| Structure |
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| Formula |
C28H36ClFN4O3S
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| Molecular Weight |
563.139
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| Canonical SMILES |
CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(c2)S(C)(=O)=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1
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| InChI |
InChI=1S/C28H36ClFN4O3S/c1-32-13-15-33(16-14-32)11-4-12-34(27(35)31-21-7-8-25(30)24(29)18-21)26-9-10-28(19-23(26)28)20-5-3-6-22(17-20)38(2,36)37/h3,5-8,17-18,23,26H,4,9-16,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1
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| InChIKey |
FFKRPARBTBRYEY-KODFZCBSSA-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