General Information of the Compound
Compound ID
CP0570792
Compound Name
4-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]morpholine
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Structure
Formula
C24H31N5O3
Molecular Weight
437.544
Canonical SMILES
COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)N1CCOCC1
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InChI
InChI=1S/C24H31N5O3/c1-16-13-20(28-8-7-19(15-28)27-9-11-32-12-10-27)24-25-17(2)23(29(24)26-16)18-5-6-21(30-3)22(14-18)31-4/h5-6,13-14,19H,7-12,15H2,1-4H3/t19-/m1/s1
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InChIKey
HACYZIXCIUJLCE-LJQANCHMSA-N
Physicochemical Property
logP
2.94124
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
64.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 135217243
ChEMBL ID
CHEMBL4646834
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
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