General Information of the Compound
| Compound ID |
CP0876020
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| Compound Name |
3-(4-((S)-2,3-Dihydroxypropoxy)-3,5-dimethylphenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C25H32O4S
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| Molecular Weight |
428.594
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@@H](O)CO
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| InChI |
InChI=1S/C25H32O4S/c1-13-8-16(9-14(2)23(13)29-12-17(27)11-26)6-7-20(28)24-18-10-19-22(25(19,4)5)21(18)15(3)30-24/h8-9,17,19,22,26-27H,6-7,10-12H2,1-5H3/t17-,19+,22+/m0/s1
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| InChIKey |
SFKPJILZOMUVFB-LRXVAGHRSA-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