General Information of the Compound
| Compound ID |
CP0393042
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| Compound Name |
N-[3-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H35NO5S
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| Molecular Weight |
485.646
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| Canonical SMILES |
Cc1sc(C(=O)CCc2cc(C)c(OCC(O)CNC(=O)CO)c(C)c2)c2C[C@@H]3[C@H](c12)C3(C)C
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| InChI |
InChI=1S/C27H35NO5S/c1-14-8-17(9-15(2)25(14)33-13-18(30)11-28-22(32)12-29)6-7-21(31)26-19-10-20-24(27(20,4)5)23(19)16(3)34-26/h8-9,18,20,24,29-30H,6-7,10-13H2,1-5H3,(H,28,32)/t18?,20-,24-/m1/s1
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| InChIKey |
ZNZYHCAWXHUQGO-YIDNPFNZSA-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