General Information of the Compound
| Compound ID |
CP0541089
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| Compound Name |
4-[[3-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenoxy]methyl]benzonitrile
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| Structure |
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| Formula |
C27H28N2O3
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| Molecular Weight |
428.532
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| Canonical SMILES |
OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccc(cc3)C#N)c2)cc1
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| InChI |
InChI=1S/C27H28N2O3/c28-16-21-6-10-23(11-7-21)19-31-26-4-1-5-27(15-26)32-20-24-12-8-22(9-13-24)17-29-14-2-3-25(29)18-30/h1,4-13,15,25,30H,2-3,14,17-20H2/t25-/m1/s1
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| InChIKey |
RXMXSKGMPSEPOQ-RUZDIDTESA-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
Protein ID: PT01765, Sphingosine kinase 2