General Information of the Compound
| Compound ID |
CP0550284
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| Compound Name |
methyl 1-[[4-[1-(4-tert-butylphenyl)triazol-4-yl]phenyl]methyl]azetidine-3-carboxylate
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| Structure |
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| Formula |
C24H28N4O2
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| Molecular Weight |
404.514
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| Canonical SMILES |
COC(=O)C1CN(Cc2ccc(cc2)-c2cn(nn2)-c2ccc(cc2)C(C)(C)C)C1
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| InChI |
InChI=1S/C24H28N4O2/c1-24(2,3)20-9-11-21(12-10-20)28-16-22(25-26-28)18-7-5-17(6-8-18)13-27-14-19(15-27)23(29)30-4/h5-12,16,19H,13-15H2,1-4H3
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| InChIKey |
XWUFCNIGWPRUMJ-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