General Information of the Compound
| Compound ID |
CP0392730
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| Compound Name |
1-[[3-fluoro-4-[6-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C24H20FN3O2S
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| Molecular Weight |
433.508
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1
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| InChI |
InChI=1S/C24H20FN3O2S/c25-20-10-16(12-28-13-17(14-28)24(29)30)4-6-19(20)23-27-21-7-5-15(11-22(21)31-23)9-18-3-1-2-8-26-18/h1-8,10-11,17H,9,12-14H2,(H,29,30)
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| InChIKey |
HQSASLLCQVSOEJ-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