General Information of the Compound
Compound ID
CP0434488
Compound Name
3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
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Structure
Formula
C26H29N3O4
Molecular Weight
447.535
Canonical SMILES
COc1ccc(CN2CCC(CC2)N2CC(OC2=O)c2ccnc3ccc(OC)cc23)cc1
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InChI
InChI=1S/C26H29N3O4/c1-31-20-5-3-18(4-6-20)16-28-13-10-19(11-14-28)29-17-25(33-26(29)30)22-9-12-27-24-8-7-21(32-2)15-23(22)24/h3-9,12,15,19,25H,10-11,13-14,16-17H2,1-2H3
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InChIKey
QPSAYNQDLOGFNA-UHFFFAOYSA-N
Physicochemical Property
logP
4.4099
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
64.13
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44439890
ChEMBL ID
CHEMBL248171
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 = 1258.93 nM
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