General Information of the Compound
| Compound ID |
CP0545368
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| Compound Name |
sodium;1-[[4-[1-(4-tert-butylphenyl)triazol-4-yl]phenyl]methyl]azetidine-3-carboxylate
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| Structure |
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| Formula |
C23H25N4NaO2
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| Molecular Weight |
412.469
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| Canonical SMILES |
[Na+].CC(C)(C)c1ccc(cc1)-n1cc(nn1)-c1ccc(CN2CC(C2)C([O-])=O)cc1
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| InChI |
InChI=1S/C23H26N4O2.Na/c1-23(2,3)19-8-10-20(11-9-19)27-15-21(24-25-27)17-6-4-16(5-7-17)12-26-13-18(14-26)22(28)29;/h4-11,15,18H,12-14H2,1-3H3,(H,28,29);/q;+1/p-1
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| InChIKey |
BNPMLGWISKFZPR-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