General Information of the Compound
Compound ID
CP0944909
Compound Name
3-(3,5-Dimethoxy-benzyl)-5-(1H-indol-3-ylmethyl)-oxazolidine-2,4-dione
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Structure
Formula
C21H20N2O5
Molecular Weight
380.4
Canonical SMILES
COc1cc(CN2C(=O)OC(Cc3c[nH]c4ccccc34)C2=O)cc(OC)c1
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InChI
InChI=1S/C21H20N2O5/c1-26-15-7-13(8-16(10-15)27-2)12-23-20(24)19(28-21(23)25)9-14-11-22-18-6-4-3-5-17(14)18/h3-8,10-11,19,22H,9,12H2,1-2H3
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InChIKey
QPYHFENMSUXYHC-UHFFFAOYSA-N
Physicochemical Property
logP
3.2752
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
80.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 10452352
SID: 15473938
ChEMBL ID
CHEMBL366753
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7366 nM
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