NAV

Irsogladine

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

Identification

Generic Name
Irsogladine
DrugBank Accession Number
DB13056
Background

Irsogladine is under investigation in clinical trial NCT02581696 (The Drug-drug Interaction and Safety of Lafutidine and Irsogladine Maleate in Healthy Adult Volunteers).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 256.09
Monoisotopic: 255.0078506
Chemical Formula
C9H7Cl2N5
Synonyms
  • Irsogladine
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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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
1,3,5-triazine-2,4-diamines / Aryl chlorides / 1,3,5-triazines / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1,3,5-triazine / 1,4-dichlorobenzene / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
QBX79NZC1D
CAS number
57381-26-7
InChI Key
ATCGGEJZONJOCL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
IUPAC Name
6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILES
NC1=NC(=NC(N)=N1)C1=C(Cl)C=CC(Cl)=C1

References

General References
Not Available
PubChem Compound
3752
PubChem Substance
347829185
ChemSpider
3621
BindingDB
69900
ChEBI
93307
ChEMBL
CHEMBL136497
ZINC
ZINC000000002645
Wikipedia
Irsogladine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.52 mg/mLALOGPS
logP2.09ALOGPS
logP2.97Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.57Chemaxon
pKa (Strongest Basic)5.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area90.71 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity76.84 m3·mol-1Chemaxon
Polarizability23.56 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-074i-2890000000-c1ac0242ed2a7b91ea47
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-1390000000-d59070ea30ef6a195ff8
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-1290000000-224c424bc84b6e415bf1
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-0290000000-4d003781ddbc84ff1ef3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-2cfd0323125084e8b1cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-ff2f62e2ab456a3a0f2d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-5a1d9caabf3deeb4b2d4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1090000000-6528ddd1c407a147e3a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0592-0960000000-29a646881a04acee917c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9400000000-47c30d48d1913b91fbc9
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]-155.3661
predicted
DeepCCS 1.0 (2019)
[M+H]+157.72412
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.8173
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:29 / Updated at February 21, 2021 18:54