General Information of the Compound
| Compound ID |
CP0453952
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| Compound Name |
3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid
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| Structure |
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| Formula |
C20H36NO4P
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| Molecular Weight |
385.485
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| Canonical SMILES |
CCCCCCCCOc1c(C)cc(CNCCCP(O)(O)=O)cc1C
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| InChI |
InChI=1S/C20H36NO4P/c1-4-5-6-7-8-9-12-25-20-17(2)14-19(15-18(20)3)16-21-11-10-13-26(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
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| InChIKey |
YIZUZSSLYPDFOC-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: PT04536, Lysophosphatidic acid receptor 2
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3