General Information of the Compound
Compound ID
CP0482349
Compound Name
6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazine-3-sulfonamide
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Structure
Formula
C12H9F3N6O2S
Molecular Weight
358.305
Canonical SMILES
Nc1ncc(cc1C(F)(F)F)-c1ccc2ncc(n2n1)S(N)(=O)=O
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InChI
InChI=1S/C12H9F3N6O2S/c13-12(14,15)7-3-6(4-19-11(7)16)8-1-2-9-18-5-10(21(9)20-8)24(17,22)23/h1-5H,(H2,16,19)(H2,17,22,23)
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InChIKey
ZKGAMXUTPYNZTQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.0397
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
129.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 145972831
ChEMBL ID
CHEMBL4216705
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 = 4000 nM
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