General Information of the Compound
Compound ID
CP0943049
Compound Name
3-amino-2-(4-fluorophenyl)-N-(1-phenylpropyl)quinoline-4-carboxamide
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Structure
Formula
C25H22FN3O
Molecular Weight
399.469
Canonical SMILES
CCC(NC(=O)c1c(N)c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
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InChI
InChI=1S/C25H22FN3O/c1-2-20(16-8-4-3-5-9-16)29-25(30)22-19-10-6-7-11-21(19)28-24(23(22)27)17-12-14-18(26)15-13-17/h3-15,20H,2,27H2,1H3,(H,29,30)
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InChIKey
LFPHCJQVYUTBSB-UHFFFAOYSA-N
Physicochemical Property
logP
5.5042
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
68.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 44215996
ChEMBL ID
CHEMBL1277890
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)  1
1
Ki = 7.943 nM
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