General Information of the Compound
Compound ID
CP0471381
Compound Name
N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
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Structure
Formula
C24H26N8O3
Molecular Weight
474.525
Canonical SMILES
O=C(Nc1cc2oc(nc2nc1N1CCCCC1)N1CCOCC1)c1cccc(n1)-c1cn[nH]c1
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InChI
InChI=1S/C24H26N8O3/c33-23(18-6-4-5-17(27-18)16-14-25-26-15-16)28-19-13-20-21(29-22(19)31-7-2-1-3-8-31)30-24(35-20)32-9-11-34-12-10-32/h4-6,13-15H,1-3,7-12H2,(H,25,26)(H,28,33)
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InChIKey
AWNQYMPRUUSGOH-UHFFFAOYSA-N
Physicochemical Property
logP
3.0871
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
125.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
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: 118224451
ChEMBL ID
CHEMBL4742305
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: PT00821, Interleukin-1 receptor-associated kinase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 10.3 nM
   TI
   LI
   LO
   TS
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 102.5 nM
   TI
   LI
   LO
   TS