General Information of the Compound
| Compound ID |
CP0403888
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| Compound Name |
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-[(5S)-3-ethyl-5-hydroxy-5-methyl-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
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| Structure |
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| Formula |
C25H34O5S
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| Molecular Weight |
446.609
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| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2CC[C@](C)(O)Cc12
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| InChI |
InChI=1S/C25H34O5S/c1-5-22-20-12-25(4,29)9-8-19(20)24(31-22)21(28)7-6-17-10-15(2)23(16(3)11-17)30-14-18(27)13-26/h10-11,18,26-27,29H,5-9,12-14H2,1-4H3/t18?,25-/m0/s1
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| InChIKey |
FUKYKRAYQQPHTD-LYIYLXCWSA-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