General Information of the Compound
| Compound ID |
CP0550279
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| Compound Name |
sodium;1-[[4-[4-(4-bromophenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylate
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| Structure |
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| Formula |
C19H16BrN4NaO2
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| Molecular Weight |
435.257
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| Canonical SMILES |
[Na+].[O-]C(=O)C1CN(Cc2ccc(cc2)-n2cc(nn2)-c2ccc(Br)cc2)C1
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| InChI |
InChI=1S/C19H17BrN4O2.Na/c20-16-5-3-14(4-6-16)18-12-24(22-21-18)17-7-1-13(2-8-17)9-23-10-15(11-23)19(25)26;/h1-8,12,15H,9-11H2,(H,25,26);/q;+1/p-1
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| InChIKey |
VLUBNPLXYCEYNF-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