General Information of the Compound
Compound ID
CP0426069
Compound Name
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
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Structure
Formula
C14H12N4O2S2
Molecular Weight
332.41
Canonical SMILES
Cn1c(Sc2ccc(cc2)C(=O)NO)nnc1-c1cccs1
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InChI
InChI=1S/C14H12N4O2S2/c1-18-12(11-3-2-8-21-11)15-16-14(18)22-10-6-4-9(5-7-10)13(19)17-20/h2-8,20H,1H3,(H,17,19)
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InChIKey
GURICKSYAGJIOY-UHFFFAOYSA-N
Physicochemical Property
logP
2.8138
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
80.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
22

"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: 135357669
ChEMBL ID
CHEMBL4537736
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: 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 = 8 nM
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