General Information of the Compound
| Compound ID |
CP0379171
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| Compound Name |
2-[4-chloro-6-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
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| Structure |
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| Formula |
C24H27ClN4O3S2
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| Molecular Weight |
519.092
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| Canonical SMILES |
CCCCCCC(Sc1nc(Cl)cc(Nc2nc-3c(CCc4cc(OC)ccc-34)s2)n1)C(O)=O
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| InChI |
InChI=1S/C24H27ClN4O3S2/c1-3-4-5-6-7-18(22(30)31)34-23-26-19(25)13-20(27-23)28-24-29-21-16-10-9-15(32-2)12-14(16)8-11-17(21)33-24/h9-10,12-13,18H,3-8,11H2,1-2H3,(H,30,31)(H,26,27,28,29)
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| InChIKey |
HXVCFWQPVFGPII-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: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Protein ID: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
Protein ID: PT02025, Prostaglandin E synthase