General Information of the Compound
| Compound ID |
CP0548232
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| Compound Name |
[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;chloride
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| Structure |
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| Formula |
C21H26ClN5O2
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| Molecular Weight |
415.925
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| Canonical SMILES |
Cl.CCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
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| InChI |
InChI=1S/C21H25N5O2.ClH/c1-2-3-11-27-17-9-8-14-12-16(7-6-15(14)13-17)19-24-20(28-25-19)18-5-4-10-26(18)21(22)23;/h6-9,12-13,18H,2-5,10-11H2,1H3,(H3,22,23);1H/t18-;/m0./s1
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| InChIKey |
LQWRMGCIBIDVPX-FERBBOLQSA-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