General Information of the Compound
| Compound ID |
CP0952542
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| Compound Name |
3-(6-(phenylethynyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic acid hydrochloride
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| Structure |
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| Formula |
C23H24ClNO3
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| Molecular Weight |
397.902
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| Canonical SMILES |
Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
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| InChI |
InChI=1S/C23H23NO3.ClH/c25-22(26)10-13-24-14-11-23(12-15-24)17-27-21-16-19(8-9-20(21)23)7-6-18-4-2-1-3-5-18;/h1-5,8-9,16H,10-15,17H2,(H,25,26);1H
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| InChIKey |
UMTGGSUJFBSXQA-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