NAV

AN2898

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

Identification

Generic Name
AN2898
DrugBank Accession Number
DB16039
Background

AN2898 is under investigation in clinical trial NCT01301508 (Efficacy and Safety of AN2898 and AN2728 Topical Ointments to Treat Mild-to-moderate Atopic Dermatitis).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 276.06
Monoisotopic: 276.070622
Chemical Formula
C15H9BN2O3
Synonyms
Not Available
External IDs
  • AN-2898
  • AN2898
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6O60L94RMB
CAS number
906673-33-4
InChI Key
UBMGTTRDNUKZMT-UHFFFAOYSA-N
InChI
InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
IUPAC Name
4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
SMILES
OB1OCC2=C1C=CC(OC1=CC(C#N)=C(C=C1)C#N)=C2

References

General References
Not Available
ChemSpider
25069679
PDBe Ligand
3OJ
PDB Entries
3o0j

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtopic Dermatitis1

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 Solubility0.0242 mg/mLALOGPS
logP2.09ALOGPS
logP3.16Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.95Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.27 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity71.32 m3·mol-1Chemaxon
Polarizability27.65 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-004i-0090000000-80fdc84a0fd3f5d8bf7a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0090000000-5f8e6ebc0b1086a0e773
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0090000000-a66f626aa98f43eff23e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-0490000000-8839174edc529539d44a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0890000000-5d20a996b02837a125b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mp-5940000000-9dd5d787197794b2acd7
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35