General Information of the Compound
Compound ID
CP0541842
Compound Name
US8829200, 29
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Structure
Formula
C24H26N6O
Molecular Weight
414.513
Canonical SMILES
CN(C)C(=O)c1ccccc1-c1nc2cc(ccc2n1C(C)(C)C)-c1cnc(N)nc1
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InChI
InChI=1S/C24H26N6O/c1-24(2,3)30-20-11-10-15(16-13-26-23(25)27-14-16)12-19(20)28-21(30)17-8-6-7-9-18(17)22(31)29(4)5/h6-14H,1-5H3,(H2,25,26,27)
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InChIKey
BKEHJVQKSUYYDE-UHFFFAOYSA-N
Physicochemical Property
logP
4.1993
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
89.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 57329338
SID: 136331541
ChEMBL ID
CHEMBL3681343
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: PT01683, Arachidonate 5-lipoxygenase-activating protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 200 nM
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