General Information of the Compound
Compound ID
CP0508093
Compound Name
[4-(2,5-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
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Structure
Formula
C20H16Cl2N4O
Molecular Weight
399.281
Canonical SMILES
Clc1ccc(Cl)c(Nc2ncncc2C(=O)N2CCCc3ccccc23)c1
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InChI
InChI=1S/C20H16Cl2N4O/c21-14-7-8-16(22)17(10-14)25-19-15(11-23-12-24-19)20(27)26-9-3-5-13-4-1-2-6-18(13)26/h1-2,4,6-8,10-12H,3,5,9H2,(H,23,24,25)
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InChIKey
ARUGDILDLHZHOM-UHFFFAOYSA-N
Physicochemical Property
logP
5.12
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
58.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 118709770
ChEMBL ID
CHEMBL3321842
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
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