NAV

Ilginatinib

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

Identification

Generic Name
Ilginatinib
DrugBank Accession Number
DB12784
Background

NS-018 has been used in trials studying the treatment of Primary Myelofibrosis, Post-Polycythemia Vera Myelofibrosis, and Post-Essential Thrombocythemia Myelofibrosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 389.438
Monoisotopic: 389.176421835
Chemical Formula
C21H20FN7
Synonyms
  • (S)-N-(1-(4-FLUOROPHENYL)ETHYL)-4-(1-METHYL-1H-PYRAZOL-4-YL)-N'-(PYRAZIN-2-YL)PYRIDINE-2,6-DIAMINE
  • 2,6-PYRIDINEDIAMINE, N2-((1S)-1-(4-FLUOROPHENYL)ETHYL)-4-(1-METHYL-1H-PYRAZOL-4-YL)-N6-2-PYRAZINYL-
External IDs
  • NS 018
  • NS-018
  • NS018
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Ilginatinib maleate8P0KTT2T1Z1354799-87-3Not applicable

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrazines
Direct Parent
Aminopyrazines
Alternative Parents
Secondary alkylarylamines / Fluorobenzenes / Aminopyridines and derivatives / Imidolactams / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Amine / Aminopyrazine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Fluorobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
56R994WX4L
CAS number
1239358-86-1
InChI Key
UQTPDWDAYHAZNT-AWEZNQCLSA-N
InChI
InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
IUPAC Name
N2-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine
SMILES
C[C@H](NC1=CC(=CC(NC2=CN=CC=N2)=N1)C1=CN(C)N=C1)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
46866319
PubChem Substance
347828965
ChemSpider
34980925
ChEMBL
CHEMBL4303389
ZINC
ZINC000068245917
PDBe Ligand
S59
PDB Entries
8bx9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentPost Polycythemia Vera Myelofibrosis / Post-essential Thrombocythemia Myelofibrosis (Post-ET MF) / Primary Myelofibrosis (PMF)1
1, 2CompletedTreatmentPost Polycythemia Vera Myelofibrosis / Post-essential Thrombocythemia Myelofibrosis (Post-ET MF) / Primary Myelofibrosis (PMF)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 Solubility0.0227 mg/mLALOGPS
logP3.17ALOGPS
logP3.38Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.89Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity122.5 m3·mol-1Chemaxon
Polarizability41.44 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/MSsplash10-0006-0019000000-c3cfb3e4830c4fea1a25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-c937650ecb200af7de63
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-0297000000-e654520ab05a65fdbfc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-2239000000-fcea683642ae0c6a7267
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxu-0629000000-b3e987a371e55d831ae0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0191000000-d91971d1f24a06bd7d64
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]-194.64146
predicted
DeepCCS 1.0 (2019)
[M+H]+197.03703
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.07051
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:13 / Updated at September 28, 2023 05:48