General Information of the Compound
| Compound ID |
CP0960370
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| Compound Name |
2-(6-(2,6-dichlorobenzylsulfonyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)acetic acid hydrochloride
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| Structure |
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| Formula |
C21H22Cl3NO5S
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| Molecular Weight |
506.835
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| Canonical SMILES |
Cl.O=C(O)CN1CCC2(CC1)COc1cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc12
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| InChI |
InChI=1S/C21H21Cl2NO5S.ClH/c22-17-2-1-3-18(23)15(17)12-30(27,28)14-4-5-16-19(10-14)29-13-21(16)6-8-24(9-7-21)11-20(25)26;/h1-5,10H,6-9,11-13H2,(H,25,26);1H
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| InChIKey |
BVSDFSLUSVZODX-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