General Information of the Compound
| Compound ID |
CP0542205
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| Compound Name |
[2-amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C22H29N4O5P
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| Molecular Weight |
460.471
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| Canonical SMILES |
CCc1ccc(Cn2cc(nn2)-c2ccc(CCC(N)(CO)COP(O)(O)=O)cc2)cc1
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| InChI |
InChI=1S/C22H29N4O5P/c1-2-17-3-5-19(6-4-17)13-26-14-21(24-25-26)20-9-7-18(8-10-20)11-12-22(23,15-27)16-31-32(28,29)30/h3-10,14,27H,2,11-13,15-16,23H2,1H3,(H2,28,29,30)
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| InChIKey |
ZRIRUJHVTQMQLQ-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