General Information of the Compound
| Compound ID |
CP0529929
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| Compound Name |
tert-butyl 4-[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl]sulfanylcarbothioylpiperazine-1-carboxylate
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| Structure |
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| Formula |
C24H29N5O4S2
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| Molecular Weight |
515.661
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC1)C(=S)SCC(=O)Nc1cccc(NC(=O)c2ccccn2)c1
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| InChI |
InChI=1S/C24H29N5O4S2/c1-24(2,3)33-22(32)28-11-13-29(14-12-28)23(34)35-16-20(30)26-17-7-6-8-18(15-17)27-21(31)19-9-4-5-10-25-19/h4-10,15H,11-14,16H2,1-3H3,(H,26,30)(H,27,31)
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| InChIKey |
JBLXPMNRIXZRKP-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