General Information of the Compound
| Compound ID |
CP0514911
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| Compound Name |
4-(benzylthio)-6-(cyclohexylmethylamino)-2-(methylthio)pyrimidine-5-carboxylic acid
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| Structure |
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| Formula |
C20H25N3O2S2
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| Molecular Weight |
403.573
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| Canonical SMILES |
CSc1nc(NCC2CCCCC2)c(C(O)=O)c(SCc2ccccc2)n1
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| InChI |
InChI=1S/C20H25N3O2S2/c1-26-20-22-17(21-12-14-8-4-2-5-9-14)16(19(24)25)18(23-20)27-13-15-10-6-3-7-11-15/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,24,25)(H,21,22,23)
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| InChIKey |
KPBUHTOQTGBQTG-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