General Information of the Compound
| Compound ID |
CP0379606
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| Compound Name |
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C24H32O4S
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| Molecular Weight |
416.583
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| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2CCCCc12
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| InChI |
InChI=1S/C24H32O4S/c1-4-22-19-7-5-6-8-20(19)24(29-22)21(27)10-9-17-11-15(2)23(16(3)12-17)28-14-18(26)13-25/h11-12,18,25-26H,4-10,13-14H2,1-3H3/t18-/m0/s1
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| InChIKey |
LPZCEPBYWPEPCI-SFHVURJKSA-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