General Information of the Compound
| Compound ID |
CP0550282
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| Compound Name |
1-[[4-[4-(4-pentylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
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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 |
CCCCCc1ccc(cc1)-c1cn(nn1)-c1ccc(CN2CC(C2)C(O)=O)cc1
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| InChI |
InChI=1S/C24H28N4O2/c1-2-3-4-5-18-6-10-20(11-7-18)23-17-28(26-25-23)22-12-8-19(9-13-22)14-27-15-21(16-27)24(29)30/h6-13,17,21H,2-5,14-16H2,1H3,(H,29,30)
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| InChIKey |
HMJTZCQXBXCWNX-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