General Information of the Compound
Compound ID
CP0541132
Compound Name
N-[(3-methoxyphenyl)methyl]-6-(6-methoxypyridin-3-yl)imidazo[1,2-b]pyridazine-3-sulfonamide
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Structure
Formula
C20H19N5O4S
Molecular Weight
425.47
Canonical SMILES
COc1cccc(CNS(=O)(=O)c2cnc3ccc(nn23)-c2ccc(OC)nc2)c1
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InChI
InChI=1S/C20H19N5O4S/c1-28-16-5-3-4-14(10-16)11-23-30(26,27)20-13-21-18-8-7-17(24-25(18)20)15-6-9-19(29-2)22-12-15/h3-10,12-13,23H,11H2,1-2H3
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InChIKey
QDZJJEGWDJDAHP-UHFFFAOYSA-N
Physicochemical Property
logP
2.287
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
107.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
30

"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: 145978512
ChEMBL ID
CHEMBL4204718
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 > 30000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS