General Information of the Compound
Compound ID
CP0257483
Compound Name
N-hydroxy-6-[6-[5-(methanesulfonamido)-6-methoxypyridin-3-yl]-4-methylquinazolin-8-yl]oxyhexanamide
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Structure
Formula
C22H27N5O6S
Molecular Weight
489.554
Canonical SMILES
COc1ncc(cc1NS(C)(=O)=O)-c1cc(OCCCCCC(=O)NO)c2ncnc(C)c2c1
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InChI
InChI=1S/C22H27N5O6S/c1-14-17-9-15(16-10-18(27-34(3,30)31)22(32-2)23-12-16)11-19(21(17)25-13-24-14)33-8-6-4-5-7-20(28)26-29/h9-13,27,29H,4-8H2,1-3H3,(H,26,28)
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InChIKey
HQINDCMHBMVZDN-UHFFFAOYSA-N
Physicochemical Property
logP
2.82492
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
152.63
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 155510865
ChEMBL ID
CHEMBL4434897
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 = 42 nM
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