General Information of the Compound
Compound ID
CP0416216
Compound Name
N-hydroxy-8-[6-(6-methoxypyridin-3-yl)-4-methylquinazolin-8-yl]oxyoctanamide
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Structure
Formula
C23H28N4O4
Molecular Weight
424.501
Canonical SMILES
COc1ccc(cn1)-c1cc(OCCCCCCCC(=O)NO)c2ncnc(C)c2c1
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InChI
InChI=1S/C23H28N4O4/c1-16-19-12-18(17-9-10-22(30-2)24-14-17)13-20(23(19)26-15-25-16)31-11-7-5-3-4-6-8-21(28)27-29/h9-10,12-15,29H,3-8,11H2,1-2H3,(H,27,28)
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InChIKey
JKHMRKPCVNYDNU-UHFFFAOYSA-N
Physicochemical Property
logP
4.23362
Rotatable Bonds
11
Heavy Atom Count
31
Polar Areas
106.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 155516184
ChEMBL ID
CHEMBL4442688
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3.7 nM
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