General Information of the Compound
| Compound ID |
CP0393043
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| Compound Name |
3-[2-[2-ethyl-4-[5-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]ethylamino]propanoic acid
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| Structure |
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| Formula |
C28H37N3O4S
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| Molecular Weight |
511.688
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| Canonical SMILES |
CCc1sc(c2CCC(C)(C)Cc12)-c1nc(no1)-c1cc(C)c(OCCNCCC(O)=O)c(CC)c1
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| InChI |
InChI=1S/C28H37N3O4S/c1-6-18-15-19(14-17(3)24(18)34-13-12-29-11-9-23(32)33)26-30-27(35-31-26)25-20-8-10-28(4,5)16-21(20)22(7-2)36-25/h14-15,29H,6-13,16H2,1-5H3,(H,32,33)
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| InChIKey |
KCXHHSKFPMBLOQ-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