General Information of the Compound
Compound ID
CP0257486
Compound Name
N-hydroxy-6-[6-(6-methoxypyridin-3-yl)-4-methylquinazolin-8-yl]oxyhexanamide
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Structure
Formula
C21H24N4O4
Molecular Weight
396.447
Canonical SMILES
COc1ccc(cn1)-c1cc(OCCCCCC(=O)NO)c2ncnc(C)c2c1
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InChI
InChI=1S/C21H24N4O4/c1-14-17-10-16(15-7-8-20(28-2)22-12-15)11-18(21(17)24-13-23-14)29-9-5-3-4-6-19(26)25-27/h7-8,10-13,27H,3-6,9H2,1-2H3,(H,25,26)
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InChIKey
BXRJVJRIKLUTJY-UHFFFAOYSA-N
Physicochemical Property
logP
3.45342
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
106.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 155569679
ChEMBL ID
CHEMBL4593985
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 = 30 nM
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