General Information of the Compound
| Compound ID |
CP0414074
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| Compound Name |
[4-[5-[2-chloro-4-[(2R)-2,3-dihydroxypropoxy]-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3,3-dimethylcyclobutyl)methanone
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| Structure |
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| Formula |
C22H28ClFN4O5
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| Molecular Weight |
482.94
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| Canonical SMILES |
CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@H](O)CO)cc1Cl
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| InChI |
InChI=1S/C22H28ClFN4O5/c1-22(2)9-13(10-22)20(31)27-3-5-28(6-4-27)21-25-19(33-26-21)15-7-17(24)18(8-16(15)23)32-12-14(30)11-29/h7-8,13-14,29-30H,3-6,9-12H2,1-2H3/t14-/m1/s1
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| InChIKey |
ZKWDKZAMLVPGBD-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