General Information of the Compound
Compound ID
CP0379918
Compound Name
[4-(2,5-dichlorophenoxy)-2-methylsulfanylpyrimidin-5-yl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
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Structure
Formula
C21H18Cl2N4O2S
Molecular Weight
461.374
Canonical SMILES
CSc1ncc(C(=O)N2CCN(C)c3ccccc23)c(Oc2cc(Cl)ccc2Cl)n1
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InChI
InChI=1S/C21H18Cl2N4O2S/c1-26-9-10-27(17-6-4-3-5-16(17)26)20(28)14-12-24-21(30-2)25-19(14)29-18-11-13(22)7-8-15(18)23/h3-8,11-12H,9-10H2,1-2H3
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InChIKey
HDMGZJRNBQZUIZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.3942
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
58.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 118709772
ChEMBL ID
CHEMBL3321843
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 = 12 nM
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