General Information of the Compound
| Compound ID |
CP0862080
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| Compound Name |
3-(6-((2,6-dichloropyridin-4-yl)methoxy)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic acid hydrochloride
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| Structure |
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| Formula |
C21H23Cl3N2O4
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| Molecular Weight |
473.784
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| Canonical SMILES |
Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)nc(Cl)c3)ccc12
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| InChI |
InChI=1S/C21H22Cl2N2O4.ClH/c22-18-9-14(10-19(23)24-18)12-28-15-1-2-16-17(11-15)29-13-21(16)4-7-25(8-5-21)6-3-20(26)27;/h1-2,9-11H,3-8,12-13H2,(H,26,27);1H
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| InChIKey |
WTVFZAMYMKFSNE-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