General Information of the Compound
| Compound ID |
CP0396047
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| Compound Name |
2-[2-[(1R,2R)-2-[(E,4R)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C21H31NO4S2
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| Molecular Weight |
425.616
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| Canonical SMILES |
CCCCC[C@@](C)(O)C\C=C\[C@H]1CCC(=O)[C@@H]1CCSc1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C21H31NO4S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-18(23)16(15)10-13-27-20-22-17(14-28-20)19(24)25/h6-7,14-16,26H,3-5,8-13H2,1-2H3,(H,24,25)/b7-6+/t15-,16+,21+/m0/s1
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| InChIKey |
XSQHRDAGSMEMIV-NHGZPOSLSA-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: PT00948, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT01367, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT01534, Prostaglandin E2 receptor EP4 subtype