BI-671800

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

Identification

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Name
BI-671800
Accession Number
DB12524
Type
Small Molecule
Groups
Investigational
Description

Bi 671800 has been used in trials studying the treatment of Asthma and Rhinitis, Allergic, Perennial.

Structure
Thumb
Synonyms
Not Available
External IDs
BI 671800
Categories
UNII
721F767LHB
CAS number
1093108-50-9
Weight
Average: 501.51
Monoisotopic: 501.198774206
Chemical Formula
C25H26F3N5O3
InChI Key
XEOSTBFUCNZKGS-UHFFFAOYSA-N
InChI
InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)
IUPAC Name
2-[4,6-bis(dimethylamino)-2-({4-[4-(trifluoromethyl)benzamido]phenyl}methyl)pyrimidin-5-yl]acetic acid
SMILES
CN(C)C1=NC(CC2=CC=C(NC(=O)C3=CC=C(C=C3)C(F)(F)F)C=C2)=NC(N(C)C)=C1CC(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
45270144
PubChem Substance
347828753
ChemSpider
24619510
BindingDB
50296978
ChEMBL
CHEMBL551813

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAsthma Bronchial / Rhinitis, Allergic, Perennial1
1CompletedTreatmentHealthy Volunteers4
2CompletedTreatmentAsthma Bronchial2
2CompletedTreatmentAsthma Bronchial / Rhinitis, Allergic, Seasonal1

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 Solubility0.0196 mg/mLALOGPS
logP4.33ALOGPS
logP2.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.66 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity134.37 m3·mol-1ChemAxon
Polarizability50.13 Å3ChemAxon
Number of Rings3ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Trifluoromethylbenzenes / Benzamides / Benzoyl derivatives / Dialkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Amino acids / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives
show 7 more
Substituents
Benzanilide / Trifluoromethylbenzene / Benzamide / Benzoic acid or derivatives / Benzoyl / Dialkylarylamine / Aminopyrimidine / Imidolactam / Pyrimidine / Heteroaromatic compound
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:42 / Updated on September 02, 2019 19:42