General Information of the Compound
| Compound ID |
CP0853015
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| Compound Name |
3-(4-(3-Hydroxy-2-(hydroxymethyl)propoxy)-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 |
C26H34O4S
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| Molecular Weight |
442.621
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(CO)CO
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| InChI |
InChI=1S/C26H34O4S/c1-14-8-17(9-15(2)24(14)30-13-18(11-27)12-28)6-7-21(29)25-19-10-20-23(26(20,4)5)22(19)16(3)31-25/h8-9,18,20,23,27-28H,6-7,10-13H2,1-5H3/t20-,23-/m1/s1
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| InChIKey |
FMQLRTFZDROBJI-NFBKMPQASA-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