General Information of the Compound
Compound ID
CP0239561
Compound Name
N-hydroxy-9-[6-(6-methoxypyridin-3-yl)-4-methylquinazolin-8-yl]oxynonanamide
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Structure
Formula
C24H30N4O4
Molecular Weight
438.528
Canonical SMILES
COc1ccc(cn1)-c1cc(OCCCCCCCCC(=O)NO)c2ncnc(C)c2c1
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InChI
InChI=1S/C24H30N4O4/c1-17-20-13-19(18-10-11-23(31-2)25-15-18)14-21(24(20)27-16-26-17)32-12-8-6-4-3-5-7-9-22(29)28-30/h10-11,13-16,30H,3-9,12H2,1-2H3,(H,28,29)
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InChIKey
CSTSAJZAKVPVRV-UHFFFAOYSA-N
Physicochemical Property
logP
4.62372
Rotatable Bonds
12
Heavy Atom Count
32
Polar Areas
106.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 155519431
ChEMBL ID
CHEMBL4448002
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 nM
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