This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Defactinib
- DrugBank Accession Number
- DB12282
- Background
Defactinib has been investigated for the treatment of Malignant Pleural Mesothelioma.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Defactinib (DB12282)
- Weight
- Average: 510.5
Monoisotopic: 510.140942231 - Chemical Formula
- C20H21F3N8O3S
- Synonyms
- Defactinib
- N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
- External IDs
- PF-04554878
- VS-6063
Pharmacology
- Indication
Not Available
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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
- 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
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- Product Ingredients
Ingredient UNII CAS InChI Key Defactinib Hydrochloride L2S469LM49 1073160-26-5 RCHQNUQAHJNRBY-UHFFFAOYSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Aniline and substituted anilines / Benzoyl derivatives / Aminopyrimidines and derivatives / Secondary alkylarylamines / Pyrazines / Organosulfonamides / Imidolactams / Organic sulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds show 9 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzamide show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 53O87HA2QU
- CAS number
- 1073154-85-4
- InChI Key
- FWLMVFUGMHIOAA-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
- IUPAC Name
- N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
- SMILES
- CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0250931
- PubChem Compound
- 25117126
- PubChem Substance
- 347828550
- ChemSpider
- 32695161
- BindingDB
- 418817
- ChEMBL
- CHEMBL3137331
- ZINC
- ZINC000103297739
- PDBe Ligand
- 7KD
- Wikipedia
- Defactinib
- PDB Entries
- 5mah
Clinical Trials
- Clinical Trials
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 0.0184 mg/mL ALOGPS logP 2.39 ALOGPS logP 0.75 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.63 Chemaxon pKa (Strongest Basic) 4.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.1 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.28 m3·mol-1 Chemaxon Polarizability 46.05 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:49 / Updated at September 28, 2023 05:46