General Information of the Compound
Compound ID
CP0472671
Compound Name
3-(3,4-dimethoxyphenyl)-8-[(3R)-3-fluoropyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazine
    Show/Hide
Structure
Formula
C20H23FN4O2
Molecular Weight
370.428
Canonical SMILES
COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@@H](F)C1
    Show/Hide
InChI
InChI=1S/C20H23FN4O2/c1-12-9-16(24-8-7-15(21)11-24)20-22-13(2)19(25(20)23-12)14-5-6-17(26-3)18(10-14)27-4/h5-6,9-10,15H,7-8,11H2,1-4H3/t15-/m1/s1
    Show/Hide
InChIKey
WHZPDSQCZWMBJQ-OAHLLOKOSA-N
Physicochemical Property
logP
3.57854
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
51.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
27

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 135217230
ChEMBL ID
CHEMBL4642381
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 = 700 nM
   TI
   LI
   LO
   TS