General Information of the Compound
| Compound ID |
CP0455131
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| Compound Name |
1-[[5-methyl-2-(4-phenylbutoxy)-8,9-dihydro-7H-benzo[7]annulen-6-yl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C27H33NO3
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| Molecular Weight |
419.565
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| Canonical SMILES |
CC1=C(CN2CC(C2)C(O)=O)CCCc2cc(OCCCCc3ccccc3)ccc12
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| InChI |
InChI=1S/C27H33NO3/c1-20-23(17-28-18-24(19-28)27(29)30)12-7-11-22-16-25(13-14-26(20)22)31-15-6-5-10-21-8-3-2-4-9-21/h2-4,8-9,13-14,16,24H,5-7,10-12,15,17-19H2,1H3,(H,29,30)
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| InChIKey |
MQROVHDBIFKVPX-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