General Information of the Compound
| Compound ID |
CP0874736
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| Compound Name |
2-Amino-4-(4'-benzylthio-3-chlorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
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| Structure |
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| Formula |
C25H29ClNO4PS
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| Molecular Weight |
506.004
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| Canonical SMILES |
C=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
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| InChI |
InChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28-30H,1,13-14,16-18,27H2
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| InChIKey |
WEYWOPITACEWLF-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