General Information of the Compound
Compound ID
CP0487932
Compound Name
[4-(3-chlorophenyl)phenyl]-[2-(hydroxymethyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone
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Structure
Formula
C22H21ClN4O2
Molecular Weight
408.889
Canonical SMILES
OCC1CN(CCN1C(=O)c1ccc(cc1)-c1cccc(Cl)c1)c1ncccn1
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InChI
InChI=1S/C22H21ClN4O2/c23-19-4-1-3-18(13-19)16-5-7-17(8-6-16)21(29)27-12-11-26(14-20(27)15-28)22-24-9-2-10-25-22/h1-10,13,20,28H,11-12,14-15H2
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InChIKey
VXTAPSQWHHAYRC-UHFFFAOYSA-N
Physicochemical Property
logP
3.1203
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
69.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 118708998
ChEMBL ID
CHEMBL3318576
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 = 76 nM
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