General Information of the Compound
| Compound ID |
CP0480179
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| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C21H27N4O5P
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| Molecular Weight |
446.444
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| Canonical SMILES |
Cc1ccc(Cn2cc(nn2)-c2ccc(CCC(N)(CO)COP(O)(O)=O)cc2)cc1
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| InChI |
InChI=1S/C21H27N4O5P/c1-16-2-4-18(5-3-16)12-25-13-20(23-24-25)19-8-6-17(7-9-19)10-11-21(22,14-26)15-30-31(27,28)29/h2-9,13,26H,10-12,14-15,22H2,1H3,(H2,27,28,29)
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| InChIKey |
NIKGBPNJVINGRM-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