General Information of the Compound
Compound ID
CP0239562
Compound Name
N-hydroxy-5-[6-(6-methoxypyridin-3-yl)-4-methylquinazolin-8-yl]oxypentanamide
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Structure
Formula
C20H22N4O4
Molecular Weight
382.42
Canonical SMILES
COc1ccc(cn1)-c1cc(OCCCCC(=O)NO)c2ncnc(C)c2c1
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InChI
InChI=1S/C20H22N4O4/c1-13-16-9-15(14-6-7-19(27-2)21-11-14)10-17(20(16)23-12-22-13)28-8-4-3-5-18(25)24-26/h6-7,9-12,26H,3-5,8H2,1-2H3,(H,24,25)
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InChIKey
NXWFBAOQDZQMOX-UHFFFAOYSA-N
Physicochemical Property
logP
3.06332
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
106.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 155565775
ChEMBL ID
CHEMBL4580600
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 = 84 nM
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