General Information of the Compound
| Compound ID |
CP0569180
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| Compound Name |
sodium;1-[[4-[4-(4-propan-2-yloxyphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylate
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| Structure |
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| Formula |
C22H23N4NaO3
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| Molecular Weight |
414.441
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| Canonical SMILES |
[Na+].CC(C)Oc1ccc(cc1)-c1cn(nn1)-c1ccc(CN2CC(C2)C([O-])=O)cc1
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| InChI |
InChI=1S/C22H24N4O3.Na/c1-15(2)29-20-9-5-17(6-10-20)21-14-26(24-23-21)19-7-3-16(4-8-19)11-25-12-18(13-25)22(27)28;/h3-10,14-15,18H,11-13H2,1-2H3,(H,27,28);/q;+1/p-1
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| InChIKey |
ITLFQNRFEKLUBS-UHFFFAOYSA-M
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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