General Information of the Compound
| Compound ID |
CP0474365
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| Compound Name |
4-[2-[[2-(1-carboxyheptylsulfanyl)-6-chloropyrimidin-4-yl]amino]-1,3-thiazol-4-yl]benzoic acid
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| Structure |
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| Formula |
C22H23ClN4O4S2
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| Molecular Weight |
507.037
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| Canonical SMILES |
CCCCCCC(Sc1nc(Cl)cc(Nc2nc(cs2)-c2ccc(cc2)C(O)=O)n1)C(O)=O
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| InChI |
InChI=1S/C22H23ClN4O4S2/c1-2-3-4-5-6-16(20(30)31)33-22-25-17(23)11-18(27-22)26-21-24-15(12-32-21)13-7-9-14(10-8-13)19(28)29/h7-12,16H,2-6H2,1H3,(H,28,29)(H,30,31)(H,24,25,26,27)
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| InChIKey |
LWPNKRYFNXAWGF-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
Protein ID: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
Protein ID: PT02025, Prostaglandin E synthase