General Information of the Compound
| Compound ID |
CP0554666
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| Compound Name |
[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-cyclohexylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C25H31N5O2S2
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| Molecular Weight |
497.69
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| Canonical SMILES |
O=C(CSC(=S)N1CCN(CC1)C1CCCCC1)Nc1cccc(NC(=O)c2ccccn2)c1
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| InChI |
InChI=1S/C25H31N5O2S2/c31-23(18-34-25(33)30-15-13-29(14-16-30)21-9-2-1-3-10-21)27-19-7-6-8-20(17-19)28-24(32)22-11-4-5-12-26-22/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,27,31)(H,28,32)
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| InChIKey |
LEJGIQZIEVESEF-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