General Information of the Compound
| Compound ID |
CP0554584
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| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C18H21N2O6PS
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| Molecular Weight |
424.415
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| Canonical SMILES |
NC(CO)(CCc1ccc(cc1)-c1coc(n1)-c1cccs1)COP(O)(O)=O
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| InChI |
InChI=1S/C18H21N2O6PS/c19-18(11-21,12-26-27(22,23)24)8-7-13-3-5-14(6-4-13)15-10-25-17(20-15)16-2-1-9-28-16/h1-6,9-10,21H,7-8,11-12,19H2,(H2,22,23,24)
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| InChIKey |
VXJMDLOBAFVBJN-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