General Information of the Compound
| Compound ID |
CP0418518
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| Compound Name |
(3S)-3-amino-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C19H27F3N2O4
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| Molecular Weight |
404.429
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| Canonical SMILES |
CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1C(F)(F)F
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| InChI |
InChI=1S/C19H27F3N2O4/c1-2-3-4-5-6-7-10-28-16-9-8-13(11-14(16)19(20,21)22)24-18(27)15(23)12-17(25)26/h8-9,11,15H,2-7,10,12,23H2,1H3,(H,24,27)(H,25,26)/t15-/m0/s1
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| InChIKey |
XGMZCYSFQVYLAH-HNNXBMFYSA-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