General Information of the Compound
| Compound ID |
CP0556777
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| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C18H29N4O5P
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| Molecular Weight |
412.427
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| Canonical SMILES |
CCCCCn1cc(nn1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
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| InChI |
InChI=1S/C18H29N4O5P/c1-2-3-4-11-22-12-17(20-21-22)16-7-5-15(6-8-16)9-10-18(19,13-23)14-27-28(24,25)26/h5-8,12,23H,2-4,9-11,13-14,19H2,1H3,(H2,24,25,26)
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| InChIKey |
JWICZUZAQFBYCG-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