General Information of the Compound
| Compound ID |
CP0435724
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| Compound Name |
[(2S)-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;chloride
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| Structure |
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| Formula |
C22H31ClF3N5O2
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| Molecular Weight |
489.97
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| Canonical SMILES |
Cl.CCCCCCCCOc1ccc(cc1C(F)(F)F)-c1noc(n1)[C@@H]1CCCN1C(N)=N
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| InChI |
InChI=1S/C22H30F3N5O2.ClH/c1-2-3-4-5-6-7-13-31-18-11-10-15(14-16(18)22(23,24)25)19-28-20(32-29-19)17-9-8-12-30(17)21(26)27;/h10-11,14,17H,2-9,12-13H2,1H3,(H3,26,27);1H/t17-;/m0./s1
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| InChIKey |
YIGAQKBPLMSWOD-LMOVPXPDSA-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: PT03936, Sphingosine kinase 1
Protein ID: PT01765, Sphingosine kinase 2
Protein ID: PT03502, Sphingosine kinase 2