General Information of the Compound
| Compound ID |
CP0517778
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| Compound Name |
1-[[6-[2-(2,3-dihydro-1H-inden-1-yl)ethoxy]-1-methyl-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(OCCC3CCc4ccccc34)ccc12
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| InChI |
InChI=1S/C27H31NO3/c1-18-22(15-28-16-23(17-28)27(29)30)9-8-21-14-24(10-11-25(18)21)31-13-12-20-7-6-19-4-2-3-5-26(19)20/h2-5,10-11,14,20,23H,6-9,12-13,15-17H2,1H3,(H,29,30)
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| InChIKey |
XEWSCTNYVZPRMA-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