General Information of the Compound
| Compound ID |
CP0457178
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| Compound Name |
1-[[3-fluoro-4-[5-(1-pyridin-2-ylethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H22FN3O2S
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| Molecular Weight |
447.535
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| Canonical SMILES |
CC(c1ccc2sc(nc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1F)c1ccccn1
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| InChI |
InChI=1S/C25H22FN3O2S/c1-15(21-4-2-3-9-27-21)17-6-8-23-22(11-17)28-24(32-23)19-7-5-16(10-20(19)26)12-29-13-18(14-29)25(30)31/h2-11,15,18H,12-14H2,1H3,(H,30,31)
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| InChIKey |
SSCWZGDBIUBKDW-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