General Information of the Compound
| Compound ID |
CP0145378
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| Compound Name |
2-(4,6-Bis(4-cyanophenethoxy)pyrimidin-2-ylthio)hexanoic acid
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| Structure |
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| Formula |
C28H28N4O4S
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| Molecular Weight |
516.623
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| Canonical SMILES |
CCCCC(Sc1nc(OCCc2ccc(cc2)C#N)cc(OCCc2ccc(cc2)C#N)n1)C(O)=O
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| InChI |
InChI=1S/C28H28N4O4S/c1-2-3-4-24(27(33)34)37-28-31-25(35-15-13-20-5-9-22(18-29)10-6-20)17-26(32-28)36-16-14-21-7-11-23(19-30)12-8-21/h5-12,17,24H,2-4,13-16H2,1H3,(H,33,34)
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| InChIKey |
QAVXVNRRFIPLAF-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