General Information of the Compound
Compound ID
CP0552198
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
Formula
C25H37ClN6O
Molecular Weight
473.065
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
Physicochemical Property
logP
6.28417
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
96.96
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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).

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PubChem ID
CID: 131965267
ChEMBL ID
CHEMBL4755938
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01766, Sphingosine kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki > 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT01765, Sphingosine kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 0.3 nM
   TI
   LI
   LO
   TS