General Information of the Compound
Compound ID
CP0542191
Compound Name
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
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Structure
Formula
C25H26ClN3O3
Molecular Weight
451.954
Canonical SMILES
COc1ccc2nccc(C3CN(C4CCN(Cc5cccc(Cl)c5)CC4)C(=O)O3)c2c1
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InChI
InChI=1S/C25H26ClN3O3/c1-31-20-5-6-23-22(14-20)21(7-10-27-23)24-16-29(25(30)32-24)19-8-11-28(12-9-19)15-17-3-2-4-18(26)13-17/h2-7,10,13-14,19,24H,8-9,11-12,15-16H2,1H3
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InChIKey
ZBEZRCJKLIAIJX-UHFFFAOYSA-N
Physicochemical Property
logP
5.0547
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
54.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44439887
ChEMBL ID
CHEMBL248169
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: PT03816, C-C chemokine receptor type 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 6309.57 nM
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