This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Evobrutinib
- DrugBank Accession Number
- DB15170
- Background
Evobrutinib is under investigation in clinical trial NCT03934502 (Effect of Meal Composition and Timing on Evobrutinib Bioavailability).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Evobrutinib (DB15170)
- Weight
- Average: 429.524
Monoisotopic: 429.216475129 - Chemical Formula
- C25H27N5O2
- Synonyms
- Evobrutinib
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
Target Actions Organism UTyrosine-protein kinase BTK inhibitorHumans - 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
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Phenylpyrimidines / Diarylethers / N-acylpiperidines / Phenoxy compounds / Phenol ethers / Aminopyrimidines and derivatives / Imidolactams / Acrylic acids and derivatives / Heteroaromatic compounds / Tertiary carboxylic acid amides show 6 more
- Substituents
- 5-phenylpyrimidine / Acrylic acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZA45457L1K
- CAS number
- 1415823-73-2
- InChI Key
- QUIWHXQETADMGN-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
- IUPAC Name
- 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
- SMILES
- NC1=NC=NC(NCC2CCN(CC2)C(=O)C=C)=C1C1=CC=C(OC2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 58827807
- BindingDB
- 291522
- ChEMBL
- CHEMBL4072833
- ZINC
- ZINC000205623965
- PDBe Ligand
- MZJ
- PDB Entries
- 6omu
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Active Not Recruiting Treatment Relapsing Multiple Sclerosis (RMS) 2 3 Terminated Treatment Relapsing Remitting Multiple Sclerosis (RRMS) 2 2 Active Not Recruiting Treatment Relapsing Remitting Multiple Sclerosis (RRMS) 1 2 Completed Treatment Rheumatoid Arthritis 2 2 Terminated Treatment Systemic Lupus Erythematosus 1 1 Completed Other Healthy Subjects (HS) 6 1 Completed Other Impaired Renal Function 1 1 Completed Treatment Healthy Subjects (HS) 2 1 Completed Treatment Hepatic Impairment 1 1 Completed Treatment Systemic Lupus Erythematosus 1
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 0.0153 mg/mL ALOGPS logP 3.94 ALOGPS logP 3.5 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 7.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.37 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.81 m3·mol-1 Chemaxon Polarizability 45.68 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Non-receptor tyrosine kinase indispensable for B lymphocyte development, differentiation and signaling. Binding of antigen to the B-cell antigen receptor (BCR) triggers signaling that ultimately le...
- Gene Name
- BTK
- Uniprot ID
- Q06187
- Uniprot Name
- Tyrosine-protein kinase BTK
- Molecular Weight
- 76280.71 Da
References
- Kaliamurthi S, Selvaraj G, Selvaraj C, Singh SK, Wei DQ, Peslherbe GH: Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19. Int J Mol Sci. 2021 Jun 30;22(13). pii: ijms22137071. doi: 10.3390/ijms22137071. [Article]
Drug created at May 20, 2019 14:55 / Updated at May 05, 2022 18:06