General Information of the Compound
Compound ID
CP0523506
Compound Name
6-(5-fluoropyridin-3-yl)-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazine-3-sulfonamide
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Structure
Formula
C19H16FN5O3S
Molecular Weight
413.434
Canonical SMILES
COc1cccc(CNS(=O)(=O)c2cnc3ccc(nn23)-c2cncc(F)c2)c1
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InChI
InChI=1S/C19H16FN5O3S/c1-28-16-4-2-3-13(7-16)9-23-29(26,27)19-12-22-18-6-5-17(24-25(18)19)14-8-15(20)11-21-10-14/h2-8,10-12,23H,9H2,1H3
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InChIKey
FDKVWSDRZJCVGJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.4175
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
98.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 145967459
ChEMBL ID
CHEMBL4212779
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 = 6000 nM
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