General Information of the Compound
Compound ID
CP0539665
Compound Name
5-[4-(6-chloro-4,4-dimethyl-2,3-dihydroquinolin-1-yl)butyl]-N-hydroxy-1,2-oxazole-3-carboxamide
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Structure
Formula
C19H24ClN3O3
Molecular Weight
377.872
Canonical SMILES
CC1(C)CCN(CCCCc2cc(no2)C(=O)NO)c2ccc(Cl)cc12
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InChI
InChI=1S/C19H24ClN3O3/c1-19(2)8-10-23(17-7-6-13(20)11-15(17)19)9-4-3-5-14-12-16(22-26-14)18(24)21-25/h6-7,11-12,25H,3-5,8-10H2,1-2H3,(H,21,24)
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InChIKey
PGFLZMJTJJUENH-UHFFFAOYSA-N
Physicochemical Property
logP
3.9576
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
78.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 135348908
ChEMBL ID
CHEMBL4473037
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 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1990 nM
   TI
   LI
   LO
   TS