NAV

Quisinostat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Quisinostat
DrugBank Accession Number
DB12985
Background

Quisinostat has been used in trials studying the treatment of Lymphoma, Neoplasms, Myelodysplastic Syndromes, and Advanced or Refractory Leukemia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 394.479
Monoisotopic: 394.211724101
Chemical Formula
C21H26N6O2
Synonyms
  • Quisinostat
External IDs
  • JNJ 26481585
  • JNJ-26481585
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
N-alkylindoles
Direct Parent
N-alkylindoles
Alternative Parents
3-alkylindoles / Pyrimidinecarboxamides / Dialkylarylamines / Aminopyrimidines and derivatives / Aralkylamines / Piperidines / N-methylpyrroles / Benzenoids / Heteroaromatic compounds / Amino acids and derivatives
show 7 more
Substituents
3-alkylindole / Amine / Amino acid or derivatives / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Dialkylarylamine
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9BJ85K1J8S
CAS number
875320-29-9
InChI Key
PAWIYAYFNXQGAP-UHFFFAOYSA-N
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)
IUPAC Name
N-hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]pyrimidine-5-carboxamide
SMILES
CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12

References

General References
Not Available
PubChem Compound
11538455
PubChem Substance
347829124
ChemSpider
9713236
BindingDB
50105327
ChEBI
94771
ChEMBL
CHEMBL2105763
ZINC
ZINC000035836133
PDBe Ligand
GOK
Wikipedia
Quisinostat
PDB Entries
6hsh / 6hsk / 7q1b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCutaneous T-Cell Lymphoma (CTCL)1
2CompletedTreatmentOvarian Cancer1
1CompletedTreatmentEpithelial Ovarian Cancer / Non-Small Cell Lung Cancer (NSCLC)1
1CompletedTreatmentLymphoma / Neoplasm1
1CompletedTreatmentMultiple Myeloma (MM)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0716 mg/mLALOGPS
logP2.04ALOGPS
logP0.9Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.17Chemaxon
pKa (Strongest Basic)10.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.31 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity113.51 m3·mol-1Chemaxon
Polarizability42.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-56237ef54c099f9aa1c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-5741c642e6f106c669e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-aa06cdbc37260559955f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0009000000-e1632bcc7ef3aa7fce8f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-0489000000-5cf828cb618bdff0b896
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-1592000000-7bbb0360ddafc02a41aa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.7528667
predicted
DarkChem Lite v0.1.0
[M-H]-189.3083
predicted
DeepCCS 1.0 (2019)
[M+H]+226.4331667
predicted
DarkChem Lite v0.1.0
[M+H]+191.8679
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.0985667
predicted
DarkChem Lite v0.1.0
[M+Na]+200.39018
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:47 / Updated at February 21, 2021 18:54