General Information of the Compound
Compound ID
CP0047160
Compound Name
3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide
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Synonyms
1358027-80-1
3-(3-Bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide
3-Bromo-4-((2,4-difluorobenzyl)oxy)-1-(5-((methylamino)carbonyl)-2-methylphenyl)-6-methylpyridin-2(1H)-one
3-{3-Bromo-4-[(2,4-Difluorobenzyl)oxy]-6-Methyl-2-Oxopyridin-1(2h)-Yl}-N,4-Dimethylbenzamide
3hll
586379-66-0
CHEBI:82715
CHEMBL1088751
GEL7GRJ3R6
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PH 797804
PH-797804
PH797804
PHA-797804
SI09I1V827
UNII-GEL7GRJ3R6
UNII-SI09I1V827
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Structure
Formula
C22H19BrF2N2O3
Molecular Weight
477.305
Canonical SMILES
CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
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InChI
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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InChIKey
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
CAS
586379-66-0
Physicochemical Property
logP
4.43364
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
60.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 22049997
ChEMBL ID
CHEMBL1088751
DrugBank ID
DB07941
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: PT00861, Mitogen-activated protein kinase 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Kd = 2.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.8 nM
2 Ki = 2.9 nM
3 Ki = 5.8 nM
Clinical Information about the Compound
Drug 1 ( PH-797804 )
Drug Name PH-797804
Company Pfizer
Indication
Chronic obstructive pulmonary disease
Phase 2