General Information of the Compound
Compound ID
CP0531147
Compound Name
2-(3-hydroxy-2-oxopyridin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
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Structure
Formula
C17H17N3O3
Molecular Weight
311.341
Canonical SMILES
Oc1cccn(CC(=O)NCCc2c[nH]c3ccccc23)c1=O
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InChI
InChI=1S/C17H17N3O3/c21-15-6-3-9-20(17(15)23)11-16(22)18-8-7-12-10-19-14-5-2-1-4-13(12)14/h1-6,9-10,19,21H,7-8,11H2,(H,18,22)
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InChIKey
NRCSONGNAATKNC-UHFFFAOYSA-N
Physicochemical Property
logP
1.3941
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
87.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 145925583
ChEMBL ID
CHEMBL4455738
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: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 31300 nM
   TI
   LI
   LO
   TS
2
Ki = 17700 nM
   TI
   LI
   LO
   TS