General Information of the Compound
Compound ID
CP0529477
Compound Name
N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-oxo-7-propan-2-yloxy-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
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Structure
Formula
C21H23F3N4O5
Molecular Weight
468.432
Canonical SMILES
COCC(NC(=O)N1CC(=O)Nc2cc(OC(C)C)cnc12)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C21H23F3N4O5/c1-12(2)32-15-8-16-19(25-9-15)28(10-18(29)26-16)20(30)27-17(11-31-3)13-4-6-14(7-5-13)33-21(22,23)24/h4-9,12,17H,10-11H2,1-3H3,(H,26,29)(H,27,30)
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InChIKey
CSKDMDLRDNEDQP-UHFFFAOYSA-N
Physicochemical Property
logP
3.6232
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
102.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 117949533
ChEMBL ID
CHEMBL4085934
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 = 77 nM
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