General Information of the Compound
Compound ID
CP0524798
Compound Name
N-(6-morpholin-4-ylpyridin-3-yl)-5-[3-(pyridin-2-ylmethoxy)anilino]-1,3,4-oxadiazole-2-carboxamide
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Structure
Formula
C24H23N7O4
Molecular Weight
473.493
Canonical SMILES
O=C(Nc1ccc(nc1)N1CCOCC1)c1nnc(Nc2cccc(OCc3ccccn3)c2)o1
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InChI
InChI=1S/C24H23N7O4/c32-22(27-18-7-8-21(26-15-18)31-10-12-33-13-11-31)23-29-30-24(35-23)28-17-5-3-6-20(14-17)34-16-19-4-1-2-9-25-19/h1-9,14-15H,10-13,16H2,(H,27,32)(H,28,30)
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InChIKey
QEFIUPVSZQTCDL-UHFFFAOYSA-N
Physicochemical Property
logP
3.2711
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
127.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
35

"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: 68682560
ChEMBL ID
CHEMBL2036731
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: PT02536, Diacylglycerol O-acyltransferase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 540 nM
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