General Information of the Compound
| Compound ID |
CP0854743
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| Compound Name |
1-((6-(3-(3-fluorophenyl)propoxy)-1-methyl-3,4-dihydronaphthalen-2-yl)methyl)azetidine-3-carboxylic acid hydrochloride
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| Structure |
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| Formula |
C25H29ClFNO3
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| Molecular Weight |
445.962
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| Canonical SMILES |
CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21.Cl
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| InChI |
InChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)8-7-19-13-23(9-10-24(17)19)30-11-3-5-18-4-2-6-22(26)12-18;/h2,4,6,9-10,12-13,21H,3,5,7-8,11,14-16H2,1H3,(H,28,29);1H
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| InChIKey |
IUWOMPIRUPFCCS-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