General Information of the Compound
| Compound ID |
CP0401698
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| Compound Name |
2-[(2R,4aR,5S,6S,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-6-methoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C21H24ClNO5S
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| Molecular Weight |
437.945
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| Canonical SMILES |
CO[C@H]1C[C@@H]2O[C@H](CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1)c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C21H24ClNO5S/c1-11-7-12(3-5-15(11)22)27-9-14-13-4-6-17(28-19(13)8-18(14)26-2)20-23-16(10-29-20)21(24)25/h3,5,7,10,13-14,17-19H,4,6,8-9H2,1-2H3,(H,24,25)/t13-,14-,17-,18+,19+/m1/s1
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| InChIKey |
HUQZFXSMBFRVFL-ACJWMLNOSA-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: PT02279, Prostacyclin receptor
Protein ID: PT01205, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT00948, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT01367, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT01534, Prostaglandin E2 receptor EP4 subtype
Protein ID: PT01823, Prostaglandin F2-alpha receptor