General Information of the Compound
| Compound ID |
CP0411689
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| Compound Name |
[4-[5-[2-chloro-5-fluoro-4-[(2S)-2-hydroxypropoxy]phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3,3-dimethylcyclobutyl)methanone
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| Structure |
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| Formula |
C22H28ClFN4O4
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| Molecular Weight |
466.941
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| Canonical SMILES |
C[C@H](O)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CC(C)(C)C1
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| InChI |
InChI=1S/C22H28ClFN4O4/c1-13(29)12-31-18-9-16(23)15(8-17(18)24)19-25-21(26-32-19)28-6-4-27(5-7-28)20(30)14-10-22(2,3)11-14/h8-9,13-14,29H,4-7,10-12H2,1-3H3/t13-/m0/s1
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| InChIKey |
HGBHQAZHQPKOLS-ZDUSSCGKSA-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