General Information of the Compound
| Compound ID |
CP0418517
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| Compound Name |
(3S)-3-amino-3-methyl-4-[4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C20H29F3N2O4
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| Molecular Weight |
418.456
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| Canonical SMILES |
CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F
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| InChI |
InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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| InChIKey |
KSSHDSRUZZMQAH-IBGZPJMESA-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