General Information of the Compound
| Compound ID |
CP0869584
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| Compound Name |
(2R/S)-3-(4-(2-Hydroxy-3-((2-hydroxyethyl)amino)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 |
C27H37NO4S
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| Molecular Weight |
471.663
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNCCO
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| InChI |
InChI=1S/C27H37NO4S/c1-15-10-18(11-16(2)25(15)32-14-19(30)13-28-8-9-29)6-7-22(31)26-20-12-21-24(27(21,4)5)23(20)17(3)33-26/h10-11,19,21,24,28-30H,6-9,12-14H2,1-5H3/t19?,21-,24-/m1/s1
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| InChIKey |
BSIGNJSWOZGTNT-JNKRKRSOSA-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