AGN-201904

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

Identification

Generic Name
AGN-201904
DrugBank Accession Number
DB13135
Background

Agn 201904 has been used in trials studying the prevention of Peptic Ulcer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 559.61
Monoisotopic: 559.108307125
Chemical Formula
C25H25N3O8S2
Synonyms
Not Available
External IDs
  • AGN-201904

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
DrugInteraction
MethotrexateThe excretion of Methotrexate can be decreased when combined with AGN-201904.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Sulfinylbenzimidazoles
Direct Parent
Sulfinylbenzimidazoles
Alternative Parents
Phenoxyacetic acid derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Anisoles / Alkyl aryl ethers / Methylpyridines / N-substituted imidazoles / Sulfonyls / Organosulfonic acids and derivatives
show 10 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxylic acid
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G0835O03ZM
CAS number
651729-53-2
InChI Key
PPCGSVWOZKNPCX-UHFFFAOYSA-N
InChI
InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)
IUPAC Name
2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid
SMILES
COC1=CC2=C(C=C1)N(C(=N2)S(=O)CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1

References

General References
Not Available
PubChem Compound
9829253
PubChem Substance
347829253
ChemSpider
8004989

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedPreventionPeptic Ulcer1

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 Solubility0.0385 mg/mLALOGPS
logP2.15ALOGPS
logP1.04Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.5Chemaxon
pKa (Strongest Basic)4.77Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area146.91 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity139.23 m3·mol-1Chemaxon
Polarizability56.9 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0ik9-0040090000-9945a79d78584f0d6fce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000190000-2c5090ba41ccd057a27d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0320090000-7d0b45dff9f4959e5618
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0103290000-9c5d3e0ebccbfa5ed505
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v5i-0900210000-8644a4c5feb0e8eccba5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9648510000-f6d4a6f7871bfb28d11f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.40884
predicted
DeepCCS 1.0 (2019)
[M+H]+220.30424
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.08269
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:34 / Updated at June 12, 2020 16:53