General Information of the Compound
| Compound ID |
CP0548859
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| Compound Name |
1-[[1-methyl-6-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C27H31NO3
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| Molecular Weight |
417.549
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| Canonical SMILES |
CC1=C(CN2CC(C2)C(O)=O)CCc2cc(OCC3CCc4ccccc4C3)ccc12
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| InChI |
InChI=1S/C27H31NO3/c1-18-23(14-28-15-24(16-28)27(29)30)9-8-22-13-25(10-11-26(18)22)31-17-19-6-7-20-4-2-3-5-21(20)12-19/h2-5,10-11,13,19,24H,6-9,12,14-17H2,1H3,(H,29,30)
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| InChIKey |
XHJHRZVEARVZGD-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