General Information of the Compound
| Compound ID |
CP0103698
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| Compound Name |
[(2R)-1-[[4-[(3-propan-2-ylphenoxy)methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
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| Structure |
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| Formula |
C22H29NO2
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| Molecular Weight |
339.479
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| Canonical SMILES |
CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
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| InChI |
InChI=1S/C22H29NO2/c1-17(2)20-5-3-7-22(13-20)25-16-19-10-8-18(9-11-19)14-23-12-4-6-21(23)15-24/h3,5,7-11,13,17,21,24H,4,6,12,14-16H2,1-2H3/t21-/m1/s1
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| InChIKey |
QPJLLWJCQYMGDR-OAQYLSRUSA-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: PT01766, Sphingosine kinase 1