General Information of the Compound
Compound ID
CP0551873
Compound Name
3-[3-[1H-indol-2-ylmethyl(methyl)amino]propyl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
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Structure
Formula
C26H28N4O3
Molecular Weight
444.535
Canonical SMILES
COc1ccc2nccc(C3CN(CCCN(C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1
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InChI
InChI=1S/C26H28N4O3/c1-29(16-19-14-18-6-3-4-7-23(18)28-19)12-5-13-30-17-25(33-26(30)31)21-10-11-27-24-9-8-20(32-2)15-22(21)24/h3-4,6-11,14-15,25,28H,5,12-13,16-17H2,1-2H3
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InChIKey
AEAOMQAWGDKZCV-UHFFFAOYSA-N
Physicochemical Property
logP
4.7401
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
70.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 44439838
ChEMBL ID
CHEMBL240249
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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