General Information of the Compound
| Compound ID |
CP0384684
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| Compound Name |
[(2R)-1-[[4-[(3-benzylsulfanylphenoxy)methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
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| Structure |
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| Formula |
C26H29NO2S
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| Molecular Weight |
419.59
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| Canonical SMILES |
OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccccc3)c2)cc1
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| InChI |
InChI=1S/C26H29NO2S/c28-18-24-8-5-15-27(24)17-21-11-13-22(14-12-21)19-29-25-9-4-10-26(16-25)30-20-23-6-2-1-3-7-23/h1-4,6-7,9-14,16,24,28H,5,8,15,17-20H2/t24-/m1/s1
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| InChIKey |
BARORSZYYCASMF-XMMPIXPASA-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