General Information of the Compound
| Compound ID |
CP0448173
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| Compound Name |
[(2R)-2-amino-3-[5-chloro-4-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1,2,4-oxadiazol-5-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate
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| Structure |
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| Formula |
C21H28ClFN5O7P
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| Molecular Weight |
547.908
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| Canonical SMILES |
N[C@H](COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1)COP(O)(O)=O
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| InChI |
InChI=1S/C21H28ClFN5O7P/c22-16-10-18(33-11-14(24)12-34-36(30,31)32)17(23)9-15(16)19-25-21(26-35-19)28-7-5-27(6-8-28)20(29)13-3-1-2-4-13/h9-10,13-14H,1-8,11-12,24H2,(H2,30,31,32)/t14-/m1/s1
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| InChIKey |
KSGWFNFXGXWCGV-CQSZACIVSA-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