General Information of the Compound
| Compound ID |
CP0381832
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| Compound Name |
3-(4-(5-(3-cyano-4-(1,1,1-trifluoropropan-2-yloxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
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| Structure |
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| Formula |
C22H18F3N3O4
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| Molecular Weight |
445.397
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| Canonical SMILES |
CC(Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc(CCC(O)=O)cc1C)C(F)(F)F
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| InChI |
InChI=1S/C22H18F3N3O4/c1-12-9-14(4-8-19(29)30)3-6-17(12)20-27-21(32-28-20)15-5-7-18(16(10-15)11-26)31-13(2)22(23,24)25/h3,5-7,9-10,13H,4,8H2,1-2H3,(H,29,30)
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| InChIKey |
OAASHPFCLSUXGB-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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5