General Information of the Compound
| Compound ID |
CP0960909
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| Compound Name |
3-(6-(2-chloro-6-isopropylbenzyloxy)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic 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 |
CC(C)c1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
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| InChI |
InChI=1S/C25H30ClNO4.ClH/c1-17(2)19-4-3-5-22(26)20(19)15-30-18-6-7-21-23(14-18)31-16-25(21)9-12-27(13-10-25)11-8-24(28)29;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,28,29);1H
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| InChIKey |
GSAZXVQQDMCTKA-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