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BFH772

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

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Data Packages
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Identification

Generic Name
BFH772
DrugBank Accession Number
DB16035
Background

BFH772 is under investigation in clinical trial NCT01449591 (Safety, Tolerability and Efficacy of BFH772 in Rosacea Patients).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 439.394
Monoisotopic: 439.114375876
Chemical Formula
C23H16F3N3O3
Synonyms
Not Available
External IDs
  • BFH-722
  • BFH-772
  • BFH722
  • BFH772
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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
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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
T1IV236CVP
CAS number
890128-81-1
InChI Key
JNLSTLQFDDAULK-UHFFFAOYSA-N
InChI
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)
IUPAC Name
6-{[6-(hydroxymethyl)pyrimidin-4-yl]oxy}-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILES
OCC1=CC(OC2=CC3=CC=CC(C(=O)NC4=CC=CC(=C4)C(F)(F)F)=C3C=C2)=NC=N1

References

General References
Not Available
ChemSpider
52085206
BindingDB
50270425
ChEMBL
CHEMBL4080062
ZINC
ZINC000114976148

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentRosacea Subtype 1 (Erythematotelangiectatic)1somestatusstop reasonjust information to hide
1, 2CompletedTreatmentArthritis / Psoriasis1somestatusstop reasonjust information to hide

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 Solubility0.00246 mg/mLALOGPS
logP4.08ALOGPS
logP4.42Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.9Chemaxon
pKa (Strongest Basic)2.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.34 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity113.53 m3·mol-1Chemaxon
Polarizability41.49 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/MSsplash10-004l-0090500000-b646c50eacb34840683b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08g0-0401900000-6935228632d0a0e4a428
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fu-0345900000-3fc5e8f4aec4779eee79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0656900000-74efff1fda92a157e1e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f72-0090000000-979b47c23af46675cfa0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0905000000-ac4bc9d6d0add57ec512
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:02 / Updated at December 20, 2020 03:35