General Information of the Compound
| Compound ID |
CP0878806
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| Compound Name |
2-(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)phenoxy)acetic acid
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| Structure |
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| Formula |
C24H28O4S
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| Molecular Weight |
412.551
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O
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| InChI |
InChI=1S/C24H28O4S/c1-12-8-15(9-13(2)22(12)28-11-19(26)27)6-7-18(25)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H,26,27)/t17-,21-/m1/s1
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| InChIKey |
MBRVQYJFGUVGKD-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