General Information of the Compound
| Compound ID |
CP0863964
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| Compound Name |
3-(6-(2,6-dichlorobenzyloxy)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic acid hydrochloride
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| Structure |
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| Formula |
C22H24Cl3NO4
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| Molecular Weight |
472.796
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| Canonical SMILES |
Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
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| InChI |
InChI=1S/C22H23Cl2NO4.ClH/c23-18-2-1-3-19(24)16(18)13-28-15-4-5-17-20(12-15)29-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
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| InChIKey |
XMQCUWGALGSJMS-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