Identification
- Generic Name
- {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
- DrugBank Accession Number
- DB07237
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone (DB07237)
- Weight
- Average: 363.473
Monoisotopic: 363.129299611 - Chemical Formula
- C22H21NO2S
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase 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.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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Diphenylmethanes / Aryl-phenylketones / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Thiophenes / Pyrrolidines / Heteroaromatic compounds / Dialkylamines show 4 more
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl ketone / Aryl-phenylketone / Azacycle / Benzophenone / Benzoyl / Diphenylmethane / Ether show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VUWFJUJWAWMRQN-HXUWFJFHSA-N
- InChI
- InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
- IUPAC Name
- (2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine
- SMILES
- [H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129624
- PubChem Substance
- 99443708
- ChemSpider
- 24626134
- BindingDB
- 50294162
- ChEMBL
- CHEMBL561639
- ZINC
- ZINC000039257802
- PDBe Ligand
- 798
- PDB Entries
- 3fun
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 0.00064 mg/mL ALOGPS logP 4.78 ALOGPS logP 4.8 ChemAxon logS -5.8 ALOGPS pKa (Strongest Basic) 10.38 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 38.33 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 105.27 m3·mol-1 ChemAxon Polarizability 41.29 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.971 Caco-2 permeable - 0.5303 P-glycoprotein substrate Substrate 0.576 P-glycoprotein inhibitor I Non-inhibitor 0.67 P-glycoprotein inhibitor II Inhibitor 0.8387 Renal organic cation transporter Inhibitor 0.626 CYP450 2C9 substrate Non-substrate 0.8042 CYP450 2D6 substrate Non-substrate 0.6228 CYP450 3A4 substrate Non-substrate 0.6316 CYP450 1A2 substrate Inhibitor 0.6997 CYP450 2C9 inhibitor Non-inhibitor 0.6681 CYP450 2D6 inhibitor Inhibitor 0.6814 CYP450 2C19 inhibitor Inhibitor 0.558 CYP450 3A4 inhibitor Non-inhibitor 0.7319 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9096 Ames test Non AMES toxic 0.7457 Carcinogenicity Non-carcinogens 0.9391 Biodegradation Not ready biodegradable 0.9879 Rat acute toxicity 2.4170 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.799 hERG inhibition (predictor II) Inhibitor 0.5306
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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 21:19 / Updated at June 12, 2020 16:52