General Information of the Compound
| Compound ID |
CP0410304
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| Compound Name |
3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid;hydrochloride
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| Structure |
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| Formula |
C25H31Cl2NO4
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| Molecular Weight |
480.432
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| Canonical SMILES |
Cl.CCc1cccc(Cl)c1COc1ccc2c(OCC22CCN(CC(C)C(O)=O)CC2)c1
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| InChI |
InChI=1S/C25H30ClNO4.ClH/c1-3-18-5-4-6-22(26)20(18)15-30-19-7-8-21-23(13-19)31-16-25(21)9-11-27(12-10-25)14-17(2)24(28)29;/h4-8,13,17H,3,9-12,14-16H2,1-2H3,(H,28,29);1H
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| InChIKey |
GMSVVQUUXWURCD-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
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5