General Information of the Compound
Compound ID
CP0525811
Compound Name
8-(2,5-dihydropyrrol-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazine
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Structure
Formula
C20H22N4O2
Molecular Weight
350.422
Canonical SMILES
COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC=CC1
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InChI
InChI=1S/C20H22N4O2/c1-13-11-16(23-9-5-6-10-23)20-21-14(2)19(24(20)22-13)15-7-8-17(25-3)18(12-15)26-4/h5-8,11-12H,9-10H2,1-4H3
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InChIKey
NALDYFWJCVHXKQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.40654
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
51.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 135207494
ChEMBL ID
CHEMBL4635490
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: PT06318, Sphingomyelin phosphodiesterase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1100 nM
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