General Information of the Compound
| Compound ID |
CP0379603
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| Compound Name |
N-[(2S)-3-[4-[5-(5,5-dimethyl-3-propyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C29H39N3O5S
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| Molecular Weight |
541.714
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| Canonical SMILES |
CCCc1sc(c2CCC(C)(C)Cc12)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C29H39N3O5S/c1-6-8-23-22-13-29(4,5)10-9-21(22)26(38-23)28-31-27(32-37-28)19-11-17(3)25(18(7-2)12-19)36-16-20(34)14-30-24(35)15-33/h11-12,20,33-34H,6-10,13-16H2,1-5H3,(H,30,35)/t20-/m0/s1
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| InChIKey |
BEEPPDARNOSXDP-FQEVSTJZSA-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