General Information of the Compound
Compound ID
CP0965351
Compound Name
2-[6-(8-fluoro-2-naphthyl)-2-oxo-1H-pyridin-3-yl]-3-methyl-N-(4-pyridyl)butanamide
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Structure
Formula
C25H22FN3O2
Molecular Weight
415.468
Canonical SMILES
CC(C)C(C(=O)Nc1ccncc1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
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InChI
InChI=1S/C25H22FN3O2/c1-15(2)23(25(31)28-18-10-12-27-13-11-18)19-8-9-22(29-24(19)30)17-7-6-16-4-3-5-21(26)20(16)14-17/h3-15,23H,1-2H3,(H,29,30)(H,27,28,31)
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InChIKey
ZBVHPTWFCNFGTJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.1075
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
74.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 137477997
ChEMBL ID
CHEMBL4867652
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: PT01367, Prostaglandin E2 receptor EP3 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 24 nM
   TI
   LI
   LO
   TS
2
Ki = 5.7 nM
   TI
   LI
   LO
   TS