General Information of the Compound
| Compound ID |
CP0379838
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| Compound Name |
[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
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| Structure |
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| Formula |
C20H22F3N4O6P
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| Molecular Weight |
502.386
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| Canonical SMILES |
NC(CO)(CCc1ccc(cc1)-c1cn(nn1)-c1ccc(OC(F)(F)F)cc1)COP(O)(O)=O
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| InChI |
InChI=1S/C20H22F3N4O6P/c21-20(22,23)33-17-7-5-16(6-8-17)27-11-18(25-26-27)15-3-1-14(2-4-15)9-10-19(24,12-28)13-32-34(29,30)31/h1-8,11,28H,9-10,12-13,24H2,(H2,29,30,31)
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| InChIKey |
MGNDDFZWNSKXTJ-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