NAV

AKN-028

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

Identification

Generic Name
AKN-028
DrugBank Accession Number
DB12746
Background

AKN-028 has been used in trials studying the treatment of Acute Myeloid Leukemia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 302.341
Monoisotopic: 302.127994475
Chemical Formula
C17H14N6
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
Indoles
Alternative Parents
Aminopyrazines / Pyridines and derivatives / Imidolactams / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Primary amines / Hydrocarbon derivatives
Substituents
Amine / Aminopyrazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Indole / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Y66IS3CS0R
CAS number
1175017-90-9
InChI Key
JLRIJKVMMZEKDF-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)
IUPAC Name
N2-(1H-indol-5-yl)-6-(pyridin-4-yl)pyrazine-2,3-diamine
SMILES
NC1=C(NC2=CC=C3NC=CC3=C2)N=C(C=N1)C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
44177328
PubChem Substance
347828936
ChemSpider
32701682
ZINC
ZINC000116749119

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2TerminatedTreatmentAcute Myeloid Leukemia1

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 Solubility0.042 mg/mLALOGPS
logP2.54ALOGPS
logP2.25Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.26Chemaxon
pKa (Strongest Basic)4.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.51 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity89.25 m3·mol-1Chemaxon
Polarizability31.92 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0udi-0009000000-8a5cedf71d7f2bd97491
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0098000000-734405acd291414aba34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0049000000-8f556929c43a33e44af1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0159000000-218888edab00f1489625
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01di-1690000000-8c2620b3e1ebb043c691
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0hfx-0960000000-5a8513f399af25244eae
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]-171.51201
predicted
DeepCCS 1.0 (2019)
[M+H]+173.87001
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.88777
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:00 / Updated at June 12, 2020 16:53