General Information of the Compound
| Compound ID |
CP0876018
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| Compound Name |
3-(4-(2-Hydroxyethoxy)phenyl)-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 |
C22H26O3S
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| Molecular Weight |
370.514
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| Canonical SMILES |
Cc1sc(C(=O)CCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
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| InChI |
InChI=1S/C22H26O3S/c1-13-19-16(12-17-20(19)22(17,2)3)21(26-13)18(24)9-6-14-4-7-15(8-5-14)25-11-10-23/h4-5,7-8,17,20,23H,6,9-12H2,1-3H3/t17-,20-/m1/s1
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| InChIKey |
YHHSIONBACSDEW-YLJYHZDGSA-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