General Information of the Compound
Compound ID
CP0468770
Compound Name
N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-7-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
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Structure
Formula
C19H19F3N4O4
Molecular Weight
424.379
Canonical SMILES
COCC(NC(=O)N1CC(=O)Nc2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C19H19F3N4O4/c1-11-7-14-17(23-8-11)26(9-16(27)24-14)18(28)25-15(10-29-2)12-3-5-13(6-4-12)30-19(20,21)22/h3-8,15H,9-10H2,1-2H3,(H,24,27)(H,25,28)
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InChIKey
LBTBOARMGSQPKD-UHFFFAOYSA-N
Physicochemical Property
logP
3.14442
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 117949138
ChEMBL ID
CHEMBL4085207
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: PT02047, cGMP-dependent 3',5'-cyclic phosphodiesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 8.7 nM
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