General Information of the Compound
Compound ID
CP0542237
Compound Name
[4-(4-ethylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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Structure
Formula
C23H24N4O
Molecular Weight
372.472
Canonical SMILES
CCc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
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InChI
InChI=1S/C23H24N4O/c1-2-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22(28)26-14-16-27(17-15-26)23-24-12-3-13-25-23/h3-13H,2,14-17H2,1H3
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InChIKey
NGKVENZQSVABNT-UHFFFAOYSA-N
Physicochemical Property
logP
3.6684
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 15950791
SID: 22422230
ChEMBL ID
CHEMBL3318553
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: PT06283, Sodium-dependent proline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 77 nM
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