General Information of the Compound
Compound ID
CP0495739
Compound Name
3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(6-methoxy-1,5-naphthyridin-4-yl)-1,3-oxazolidin-2-one
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Structure
Formula
C26H27N5O3
Molecular Weight
457.534
Canonical SMILES
COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1
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InChI
InChI=1S/C26H27N5O3/c1-33-24-7-6-22-25(29-24)20(8-11-27-22)23-16-31(26(32)34-23)19-9-12-30(13-10-19)15-18-14-17-4-2-3-5-21(17)28-18/h2-8,11,14,19,23,28H,9-10,12-13,15-16H2,1H3
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InChIKey
SRUSMBPQXNKIIG-UHFFFAOYSA-N
Physicochemical Property
logP
4.2776
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
83.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 10479253
SID: 15503130
ChEMBL ID
CHEMBL240461
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 = 31.62 nM
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