General Information of the Compound
| Compound ID |
CP0501219
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[5-(methylaminomethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C22H28N4O5S
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| Molecular Weight |
460.556
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccc(CNC)s1
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| InChI |
InChI=1S/C22H28N4O5S/c1-4-14-8-15(7-13(2)20(14)30-12-16(28)9-24-19(29)11-27)21-25-22(31-26-21)18-6-5-17(32-18)10-23-3/h5-8,16,23,27-28H,4,9-12H2,1-3H3,(H,24,29)/t16-/m0/s1
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| InChIKey |
PUUKVQMTYAMGMN-INIZCTEOSA-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