General Information of the Compound
| Compound ID |
CP0384331
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| Compound Name |
[4-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-cyclobutylmethanone
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| Structure |
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| Formula |
C20H25ClFN5O4
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| Molecular Weight |
453.902
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| Canonical SMILES |
N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCC1
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| InChI |
InChI=1S/C20H25ClFN5O4/c21-15-9-17(30-11-13(23)10-28)16(22)8-14(15)18-24-20(25-31-18)27-6-4-26(5-7-27)19(29)12-2-1-3-12/h8-9,12-13,28H,1-7,10-11,23H2/t13-/m1/s1
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| InChIKey |
TUVPHSYYLZDRNL-CYBMUJFWSA-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