General Information of the Compound
| Compound ID |
CP0395615
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| Compound Name |
3-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C24H33NO2S
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| Molecular Weight |
399.6
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| Canonical SMILES |
Cc1sc(C(=O)CCc2cc(C)c(OCCN)c(C)c2)c2CCC(C)(C)Cc12
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| InChI |
InChI=1S/C24H33NO2S/c1-15-12-18(13-16(2)22(15)27-11-10-25)6-7-21(26)23-19-8-9-24(4,5)14-20(19)17(3)28-23/h12-13H,6-11,14,25H2,1-5H3
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| InChIKey |
BMKLTSUONMBGPY-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