General Information of the Compound
Compound ID
CP0569143
Compound Name
6-(5-fluoropyridin-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylimidazo[1,2-b]pyridazine
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Structure
Formula
C20H18FN7O2S
Molecular Weight
439.476
Canonical SMILES
Fc1cncc(c1)-c1ccc2ncc(n2n1)S(=O)(=O)N1CCN(CC1)c1ccccn1
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InChI
InChI=1S/C20H18FN7O2S/c21-16-11-15(12-22-13-16)17-4-5-19-24-14-20(28(19)25-17)31(29,30)27-9-7-26(8-10-27)18-3-1-2-6-23-18/h1-6,11-14H,7-10H2
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InChIKey
NTWRNIHCEADRKQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.8363
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
96.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 145977810
ChEMBL ID
CHEMBL4204234
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: PT02347, Tumor necrosis factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 28000 nM
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