General Information of the Compound
| Compound ID |
CP0442592
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| Compound Name |
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-[(5S)-3-ethyl-5-hydroxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]propan-1-one
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| Structure |
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| Formula |
C24H32O5S
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| Molecular Weight |
432.582
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| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2CC[C@H](O)Cc12
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| InChI |
InChI=1S/C24H32O5S/c1-4-22-20-11-17(26)6-7-19(20)24(30-22)21(28)8-5-16-9-14(2)23(15(3)10-16)29-13-18(27)12-25/h9-10,17-18,25-27H,4-8,11-13H2,1-3H3/t17-,18?/m0/s1
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| InChIKey |
CXIRFGJKMZZVKK-ZENAZSQFSA-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