General Information of the Compound
| Compound ID |
CP0456030
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| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C20H25N4O6P
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| Molecular Weight |
448.416
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| Canonical SMILES |
COc1ccc(cc1)-n1cc(nn1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
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| InChI |
InChI=1S/C20H25N4O6P/c1-29-18-8-6-17(7-9-18)24-12-19(22-23-24)16-4-2-15(3-5-16)10-11-20(21,13-25)14-30-31(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28)
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| InChIKey |
HIPMVXCPWYYOGF-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