General Information of the Compound
| Compound ID |
CP0869583
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| Compound Name |
3-(2,6-Dimethyl-4-(3-oxo-3-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propyl)phenyl)propanoic acid
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| Structure |
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| Formula |
C25H30O3S
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| Molecular Weight |
410.579
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1CCC(=O)O
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| InChI |
InChI=1S/C25H30O3S/c1-13-10-16(11-14(2)17(13)7-9-21(27)28)6-8-20(26)24-18-12-19-23(25(19,4)5)22(18)15(3)29-24/h10-11,19,23H,6-9,12H2,1-5H3,(H,27,28)/t19-,23-/m1/s1
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| InChIKey |
VMKQFJOMSICOBS-AUSIDOKSSA-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