General Information of the Compound
| Compound ID |
CP0501185
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| Compound Name |
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C26H31NO3
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| Molecular Weight |
405.538
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| Canonical SMILES |
CC1=C(CN2CC(C2)C(O)=O)CCc2cc(OCCCCc3ccccc3)ccc12
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| InChI |
InChI=1S/C26H31NO3/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29)
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| InChIKey |
CXHSQOQGMSWNKX-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