General Information of the Compound
| Compound ID |
CP0895771
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| Compound Name |
3-(4-(2-Hydroxyethoxy)-3-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(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO
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| InChI |
InChI=1S/C23H28O4S/c1-13-20-15(12-16-21(20)23(16,2)3)22(28-13)17(25)7-5-14-6-8-18(27-10-9-24)19(11-14)26-4/h6,8,11,16,21,24H,5,7,9-10,12H2,1-4H3/t16-,21-/m1/s1
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| InChIKey |
DHNROHLTOMTHLE-IIBYNOLFSA-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