General Information of the Compound
| Compound ID |
CP0390593
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| Compound Name |
1-[[3-fluoro-4-[6-(2-propan-2-yl-1,3-thiazolidine-3-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H26FN3O3S2
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| Molecular Weight |
499.633
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| Canonical SMILES |
CC(C)C1SCCN1C(=O)c1ccc2nc(sc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1F
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| InChI |
InChI=1S/C25H26FN3O3S2/c1-14(2)24-29(7-8-33-24)23(30)16-4-6-20-21(10-16)34-22(27-20)18-5-3-15(9-19(18)26)11-28-12-17(13-28)25(31)32/h3-6,9-10,14,17,24H,7-8,11-13H2,1-2H3,(H,31,32)
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| InChIKey |
CSRBZTHKBIOBBT-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3