General Information of the Compound
| Compound ID |
CP0403668
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| Compound Name |
1-[[3-fluoro-4-[6-(pyridine-2-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C24H18FN3O3S
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| Molecular Weight |
447.491
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(cc4s3)C(=O)c3ccccn3)c(F)c2)C1
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| InChI |
InChI=1S/C24H18FN3O3S/c25-18-9-14(11-28-12-16(13-28)24(30)31)4-6-17(18)23-27-19-7-5-15(10-21(19)32-23)22(29)20-3-1-2-8-26-20/h1-10,16H,11-13H2,(H,30,31)
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| InChIKey |
ZOBZYNIHXHOUCA-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