General Information of the Compound
| Compound ID |
CP0393041
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| Compound Name |
3-[4-[3-(2-hydroxyethylamino)propoxy]-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C27H39NO3S
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| Molecular Weight |
457.68
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| Canonical SMILES |
Cc1sc(C(=O)CCc2cc(C)c(OCCCNCCO)c(C)c2)c2CCC(C)(C)Cc12
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| InChI |
InChI=1S/C27H39NO3S/c1-18-15-21(16-19(2)25(18)31-14-6-11-28-12-13-29)7-8-24(30)26-22-9-10-27(4,5)17-23(22)20(3)32-26/h15-16,28-29H,6-14,17H2,1-5H3
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| InChIKey |
IRSNCURNEFLCLM-UHFFFAOYSA-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