General Information of the Compound
Compound ID
CP0536477
Compound Name
US9586948, Example 29
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Structure
Formula
C16H13ClN6O2
Molecular Weight
356.773
Canonical SMILES
Cn1cc(NC(=O)c2cccc(n2)-c2cncc(Cl)c2)c(n1)C(N)=O
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InChI
InChI=1S/C16H13ClN6O2/c1-23-8-13(14(22-23)15(18)24)21-16(25)12-4-2-3-11(20-12)9-5-10(17)7-19-6-9/h2-8H,1H3,(H2,18,24)(H,21,25)
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InChIKey
HVOIKNMEWFMNPX-UHFFFAOYSA-N
Physicochemical Property
logP
1.8817
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
115.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 117873092
ChEMBL ID
CHEMBL4559589
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 = 106 nM
   TI
   LI
   LO
   TS
CL000864 THP1-Xblue Homo sapiens (Human)  1
1
IC50 = 202 nM
   TI
   LI
   LO
   TS