General Information of the Compound
| Compound ID |
CP0882552
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| Compound Name |
2,2,2-trifluoroacetic acid compound with 3-(6-(2-chlorobenzyloxy)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
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| Structure |
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| Formula |
C24H25ClF3NO6
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| Molecular Weight |
515.912
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| Canonical SMILES |
O=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3Cl)ccc12
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| InChI |
InChI=1S/C22H24ClNO4.C2HF3O2/c23-19-4-2-1-3-16(19)14-27-17-5-6-18-20(13-17)28-15-22(18)8-11-24(12-9-22)10-7-21(25)26;3-2(4,5)1(6)7/h1-6,13H,7-12,14-15H2,(H,25,26);(H,6,7)
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| InChIKey |
AINKUDXPZLJLDL-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: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5