General Information of the Compound
| Compound ID |
CP0865104
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| Compound Name |
3-(4-(2-Hydroxyethoxy)-2-methoxyphenyl)-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 |
C23H28O4S
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| Molecular Weight |
400.54
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| Canonical SMILES |
COc1cc(OCCO)ccc1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
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| InChI |
InChI=1S/C23H28O4S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)18(25)8-6-14-5-7-15(27-10-9-24)11-19(14)26-4/h5,7,11,17,21,24H,6,8-10,12H2,1-4H3/t17-,21-/m1/s1
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| InChIKey |
DKBBGBRLXWNOHV-DYESRHJHSA-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