QUISINOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 9BJ85K1J8S
EPA CompTox DTXSID90236376

Structure

InChI Key PAWIYAYFNXQGAP-UHFFFAOYSA-N
Smiles Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChI
InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N6O2
Molecular Weight 394.48
AlogP 2.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.31
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 0.1-217 22.7 0.03-31 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- 0.6-303.4 28.4 0.3-66.6 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 0.5-77 - 0.05-350 -
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- 0.4 - 0.07 -
Unclassified protein
- 4.86-5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
6.5 0.1-217 22.7 0.03-350 -
Plasmodium falciparum
- 1.75-19.15 - - -
Schistosoma mansoni
- 303.4 28.4 - -
Trypanosoma brucei brucei
29 - - - -

Cross References

Resources Reference
ChEBI 94771
ChEMBL CHEMBL2105763
DrugBank DB12985
FDA SRS 9BJ85K1J8S
Guide to Pharmacology 7503
PDB GOK
PubChem 11538455
SureChEMBL SCHEMBL2360460
ZINC ZINC000035836133
CONTENTS