General Information of the Compound
| Compound ID |
CP0553391
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| Compound Name |
[(2S)-2-[3-(1-dodecylindol-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 |
C27H41ClN6O
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| Molecular Weight |
501.119
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| Canonical SMILES |
Cl.CCCCCCCCCCCCn1cc(-c2noc(n2)[C@@H]2CCCN2C(N)=N)c2ccccc12
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| InChI |
InChI=1S/C27H40N6O.ClH/c1-2-3-4-5-6-7-8-9-10-13-18-32-20-22(21-15-11-12-16-23(21)32)25-30-26(34-31-25)24-17-14-19-33(24)27(28)29;/h11-12,15-16,20,24H,2-10,13-14,17-19H2,1H3,(H3,28,29);1H/t24-;/m0./s1
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| InChIKey |
POIXYFGPMIAWKA-JIDHJSLPSA-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