General Information of the Compound
Compound ID
CP0564790
Compound Name
6-chloro-3-(4-phenylpiperazin-1-yl)sulfonylimidazo[1,2-b]pyridazine
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Structure
Formula
C16H16ClN5O2S
Molecular Weight
377.857
Canonical SMILES
Clc1ccc2ncc(n2n1)S(=O)(=O)N1CCN(CC1)c1ccccc1
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InChI
InChI=1S/C16H16ClN5O2S/c17-14-6-7-15-18-12-16(22(15)19-14)25(23,24)21-10-8-20(9-11-21)13-4-2-1-3-5-13/h1-7,12H,8-11H2
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InChIKey
QMGJODLXZLQNSR-UHFFFAOYSA-N
Physicochemical Property
logP
1.8936
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
70.81
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 145978399
ChEMBL ID
CHEMBL4207908
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
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