General Information of the Compound
| Compound ID |
CP0499808
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| Compound Name |
1-[[4-[5-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C21H21F3N4O4
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| Molecular Weight |
450.417
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| Canonical SMILES |
CC(C)Cc1onc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1C(F)(F)F
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| InChI |
InChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30)
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| InChIKey |
KKZAKGKOIPIRBJ-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: PT01838, Sphingosine 1-phosphate receptor 3