General Information of the Compound
| Compound ID |
CP0403887
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| Compound Name |
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-[(5S)-5-(dimethylamino)-3-ethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]propan-1-one
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| Structure |
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| Formula |
C26H37NO4S
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| Molecular Weight |
459.652
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| Canonical SMILES |
CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2CC[C@@H](Cc12)N(C)C
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| InChI |
InChI=1S/C26H37NO4S/c1-6-24-22-13-19(27(4)5)8-9-21(22)26(32-24)23(30)10-7-18-11-16(2)25(17(3)12-18)31-15-20(29)14-28/h11-12,19-20,28-29H,6-10,13-15H2,1-5H3/t19-,20?/m0/s1
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| InChIKey |
BNAYGRHAZCJGKP-XJDOXCRVSA-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