General Information of the Compound
Compound ID
CP0569160
Compound Name
N-(oxolan-2-ylmethyl)-6-pyridin-3-ylimidazo[1,2-b]pyridazine-3-sulfonamide
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Structure
Formula
C16H17N5O3S
Molecular Weight
359.411
Canonical SMILES
O=S(=O)(NCC1CCCO1)c1cnc2ccc(nn12)-c1cccnc1
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InChI
InChI=1S/C16H17N5O3S/c22-25(23,19-10-13-4-2-8-24-13)16-11-18-15-6-5-14(20-21(15)16)12-3-1-7-17-9-12/h1,3,5-7,9,11,13,19H,2,4,8,10H2
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InChIKey
XQGGYMSMOBLTCC-UHFFFAOYSA-N
Physicochemical Property
logP
1.2486
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
98.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 145976834
ChEMBL ID
CHEMBL4204861
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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