General Information of the Compound
Compound ID
CP0510545
Compound Name
N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
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Structure
Formula
C17H15F3N4O4
Molecular Weight
396.325
Canonical SMILES
OCC(NC(=O)N1CC(=O)Nc2cccnc12)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C17H15F3N4O4/c18-17(19,20)28-11-5-3-10(4-6-11)13(9-25)23-16(27)24-8-14(26)22-12-2-1-7-21-15(12)24/h1-7,13,25H,8-9H2,(H,22,26)(H,23,27)
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InChIKey
YBZUBBRZTVUARG-UHFFFAOYSA-N
Physicochemical Property
logP
2.1819
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
103.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 117949376
ChEMBL ID
CHEMBL4089589
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 = 65 nM
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