General Information of the Compound
| Compound ID |
CP0552198
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| Compound Name |
[(2S)-2-[3-(1-decylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;chloride
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| Structure |
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| Formula |
C25H37ClN6O
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| Molecular Weight |
473.065
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| Canonical SMILES |
Cl.CCCCCCCCCCn1cc(-c2noc(n2)[C@@H]2CCCN2C(N)=N)c2ccccc12
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| InChI |
InChI=1S/C25H36N6O.ClH/c1-2-3-4-5-6-7-8-11-16-30-18-20(19-13-9-10-14-21(19)30)23-28-24(32-29-23)22-15-12-17-31(22)25(26)27;/h9-10,13-14,18,22H,2-8,11-12,15-17H2,1H3,(H3,26,27);1H/t22-;/m0./s1
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| InChIKey |
AKMMADIWBSJCSQ-FTBISJDPSA-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