General Information of the Compound
| Compound ID |
CP0539722
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| Compound Name |
N-[(2S)-3-[4-[5-[5-(diethylamino)-6-methylpyridin-2-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 |
C26H35N5O5
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| Molecular Weight |
497.596
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| Canonical SMILES |
CCN(CC)c1ccc(nc1C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C26H35N5O5/c1-6-18-12-19(11-16(4)24(18)35-15-20(33)13-27-23(34)14-32)25-29-26(36-30-25)21-9-10-22(17(5)28-21)31(7-2)8-3/h9-12,20,32-33H,6-8,13-15H2,1-5H3,(H,27,34)/t20-/m0/s1
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| InChIKey |
RXMLULHRCOHFTB-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