difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
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Identification
- Generic Name
- difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
- DrugBank Accession Number
- DB07509
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 404.302
Monoisotopic: 404.244665122 - Chemical Formula
- C22H31BF2N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma Not Available Humans - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Substituted pyrroles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic 1,3-dipolar compound show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JNKJCLYKBRBEKW-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
- IUPAC Name
- 12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1lambda5,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
- SMILES
- CCCCCCCCC1=CC=C2C=C3C=CC(CCCCC(O)=O)=[N+]3[B-](F)(F)N12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937076
- PubChem Substance
- 99443980
- ChemSpider
- 25056788
- ZINC
- ZINC000169748498
- PDBe Ligand
- C08
- PDB Entries
- 2zk6
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000689 mg/mL ALOGPS logP 3.88 ALOGPS logP 0.9 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 4.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.24 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 115.15 m3·mol-1 Chemaxon Polarizability 45.8 Å3 Chemaxon Number of Rings 3 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
Property Value Probability Human Intestinal Absorption + 0.9662 Blood Brain Barrier + 0.8669 Caco-2 permeable - 0.5684 P-glycoprotein substrate Substrate 0.6661 P-glycoprotein inhibitor I Non-inhibitor 0.7462 P-glycoprotein inhibitor II Non-inhibitor 0.8932 Renal organic cation transporter Non-inhibitor 0.7447 CYP450 2C9 substrate Non-substrate 0.6855 CYP450 2D6 substrate Non-substrate 0.7986 CYP450 3A4 substrate Substrate 0.5262 CYP450 1A2 substrate Non-inhibitor 0.619 CYP450 2C9 inhibitor Non-inhibitor 0.6447 CYP450 2D6 inhibitor Non-inhibitor 0.8351 CYP450 2C19 inhibitor Non-inhibitor 0.621 CYP450 3A4 inhibitor Non-inhibitor 0.7385 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7593 Ames test Non AMES toxic 0.5883 Carcinogenicity Non-carcinogens 0.8823 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6860 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8541 hERG inhibition (predictor II) Non-inhibitor 0.8773
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52