General Information of the Compound
Compound ID
CP0565365
Compound Name
N-[(3R)-1-(2,6-dimethyl-3-phenylimidazo[1,2-b]pyridazin-8-yl)pyrrolidin-3-yl]acetamide
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Structure
Formula
C20H23N5O
Molecular Weight
349.438
Canonical SMILES
CC(=O)N[C@@H]1CCN(C1)c1cc(C)nn2c(c(C)nc12)-c1ccccc1
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InChI
InChI=1S/C20H23N5O/c1-13-11-18(24-10-9-17(12-24)22-15(3)26)20-21-14(2)19(25(20)23-13)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,26)/t17-/m1/s1
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InChIKey
ZAUGELMMUXUMER-QGZVFWFLSA-N
Physicochemical Property
logP
2.72794
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
62.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 156010499
ChEMBL ID
CHEMBL4633166
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 = 1500 nM
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