General Information of the Compound
Compound ID
CP0551870
Compound Name
3-[3-(1H-indol-2-ylmethylamino)propyl]-5-(6-methoxyquinolin-4-yl)-1,3-oxazolidin-2-one
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Structure
Formula
C25H26N4O3
Molecular Weight
430.508
Canonical SMILES
COc1ccc2nccc(C3CN(CCCNCc4cc5ccccc5[nH]4)C(=O)O3)c2c1
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InChI
InChI=1S/C25H26N4O3/c1-31-19-7-8-23-21(14-19)20(9-11-27-23)24-16-29(25(30)32-24)12-4-10-26-15-18-13-17-5-2-3-6-22(17)28-18/h2-3,5-9,11,13-14,24,26,28H,4,10,12,15-16H2,1H3
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InChIKey
AQOIKSICNYLNIQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.3979
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
79.48
Hydrogen Bond Donor Count
2
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: 44439837
ChEMBL ID
CHEMBL393411
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 = 1584.89 nM
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