General Information of the Compound
| Compound ID |
CP0037112
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| Compound Name |
2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid
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| Synonyms |
2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid
2-{[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl}octanoic acid
916482-17-2
BDBM24560
CHEMBL518038
DTXSID00647434
GTPL5293
KB-276132
MolPort-009-019-669
Pirinixic acid-based compound, 6a
YS121
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| Structure |
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| Formula |
C20H26ClN3O2S
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| Molecular Weight |
407.967
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| Canonical SMILES |
CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(O)=O
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| InChI |
InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
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| InChIKey |
HVJBWTVMRIOTEL-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
Clinical Information about the Compound
Drug 1 ( YS121 )
| Drug Name | YS121 | ||
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