General Information of the Compound
| Compound ID |
CP0441117
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| Compound Name |
1-[[3-fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C24H24FN3O3S
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| Molecular Weight |
453.539
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(cc4s3)C(=O)N3CCCCC3)c(F)c2)C1
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| InChI |
InChI=1S/C24H24FN3O3S/c25-19-10-15(12-27-13-17(14-27)24(30)31)4-6-18(19)22-26-20-7-5-16(11-21(20)32-22)23(29)28-8-2-1-3-9-28/h4-7,10-11,17H,1-3,8-9,12-14H2,(H,30,31)
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| InChIKey |
GTELDWPOSOEFGR-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