General Information of the Compound
| Compound ID |
CP0417718
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| Compound Name |
1-((4-(5-(2,6-Difluorobenzyl)benzo[d]thiazol-2-yl)-3-fluorophenyl)methyl)azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H19F3N2O2S
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| Molecular Weight |
468.5
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5c(F)cccc5F)ccc4s3)c(F)c2)C1
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| InChI |
InChI=1S/C25H19F3N2O2S/c26-19-2-1-3-20(27)18(19)8-14-5-7-23-22(10-14)29-24(33-23)17-6-4-15(9-21(17)28)11-30-12-16(13-30)25(31)32/h1-7,9-10,16H,8,11-13H2,(H,31,32)
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| InChIKey |
UOKJGPSKGCCOHA-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