General Information of the Compound
| Compound ID |
CP0414583
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| Compound Name |
N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C29H40N4O5
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| Molecular Weight |
524.662
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| Canonical SMILES |
CCN(CC)Cc1ccc(cc1CC)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C29H40N4O5/c1-6-20-13-22(10-11-23(20)16-33(8-3)9-4)29-31-28(32-38-29)24-12-19(5)27(21(7-2)14-24)37-18-25(35)15-30-26(36)17-34/h10-14,25,34-35H,6-9,15-18H2,1-5H3,(H,30,36)/t25-/m0/s1
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| InChIKey |
HHQUGBXEPAXXNM-VWLOTQADSA-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