General Information of the Compound
Compound ID
CP0439823
Compound Name
2-Phenyl-quinoline-4-carboxylic acid (2-oxo-1-phenyl-propyl)-amide
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Structure
Formula
C25H20N2O2
Molecular Weight
380.447
Canonical SMILES
CC(=O)C(NC(=O)c1cc(nc2ccccc12)-c1ccccc1)c1ccccc1
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InChI
InChI=1S/C25H20N2O2/c1-17(28)24(19-12-6-3-7-13-19)27-25(29)21-16-23(18-10-4-2-5-11-18)26-22-15-9-8-14-20(21)22/h2-16,24H,1H3,(H,27,29)
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InChIKey
GWFHOHKMCMFHTL-UHFFFAOYSA-N
Physicochemical Property
logP
4.9619
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
59.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 11794168
SID: 16907487
ChEMBL ID
CHEMBL268042
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: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 25.12 nM
   TI
   LI
   LO
   TS
2
Ki = 27.4 nM
   TI
   LI
   LO
   TS