This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- BI-671800
- DrugBank Accession Number
- DB12524
- Background
Bi 671800 has been used in trials studying the treatment of Asthma and Rhinitis, Allergic, Perennial.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for BI-671800 (DB12524)
- Weight
- Average: 501.51
Monoisotopic: 501.198774206 - Chemical Formula
- C25H26F3N5O3
- Synonyms
- Not Available
- External IDs
- BI 671800
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 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
- Alkyl fluoride / Alkyl halide / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzanilide show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 721F767LHB
- CAS number
- 1093108-50-9
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 45270144
- PubChem Substance
- 347828753
- ChemSpider
- 24619510
- BindingDB
- 50296978
- ChEMBL
- CHEMBL551813
- ZINC
- ZINC000006717478
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 2 Completed Treatment Asthma 3 2 Completed Treatment Asthma / Seasonal Allergic Rhinitis 1 1 Completed Treatment Asthma / Perennial Allergic Rhinitis (PAR) 1 1 Completed Treatment Healthy Subjects (HS) 4
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
Property Value Source Water Solubility 0.0196 mg/mL ALOGPS logP 4.33 ALOGPS logP 2.97 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.86 Chemaxon pKa (Strongest Basic) 7.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.66 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 134.37 m3·mol-1 Chemaxon Polarizability 50.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.19753 predictedDeepCCS 1.0 (2019) [M+H]+ 214.5931 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.74701 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:42 / Updated at June 12, 2020 16:53