General Information of the Compound
Compound ID
CP0523508
Compound Name
N-(oxolan-2-ylmethyl)-6-[5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazine-3-sulfonamide
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Structure
Formula
C17H16F3N5O3S
Molecular Weight
427.408
Canonical SMILES
FC(F)(F)c1cncc(c1)-c1ccc2ncc(n2n1)S(=O)(=O)NCC1CCCO1
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InChI
InChI=1S/C17H16F3N5O3S/c18-17(19,20)12-6-11(7-21-8-12)14-3-4-15-22-10-16(25(15)24-14)29(26,27)23-9-13-2-1-5-28-13/h3-4,6-8,10,13,23H,1-2,5,9H2
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InChIKey
VATJNEUIKZDXQW-UHFFFAOYSA-N
Physicochemical Property
logP
2.2674
Rotatable Bonds
5
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: 145977818
ChEMBL ID
CHEMBL4204426
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