(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
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Identification
- Generic Name
- (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
- DrugBank Accession Number
- DB07258
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.3795
Monoisotopic: 298.168127958 - Chemical Formula
- C18H22N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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- 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Not Available
- Direct Parent
- Phenol ethers
- Alternative Parents
- Phenoxy compounds / Alkyl aryl ethers / Pyridines and derivatives / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Secondary alcohols / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Alkyl aryl ether / Amine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety show 14 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
- QQRJWLDQBNAQCC-GOSISDBHSA-N
- InChI
- InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
- IUPAC Name
- (R)-(pyridin-4-yl)({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
- SMILES
- [H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129623
- PubChem Substance
- 99443729
- ChemSpider
- 25059095
- ZINC
- ZINC000034421620
- PDBe Ligand
- 80A
Clinical Trials
- Clinical Trials
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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 0.682 mg/mL ALOGPS logP 2.19 ALOGPS logP 2.04 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 13.6 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.59 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.02 m3·mol-1 Chemaxon Polarizability 33.04 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 + 0.9577 Blood Brain Barrier + 0.968 Caco-2 permeable - 0.5532 P-glycoprotein substrate Substrate 0.547 P-glycoprotein inhibitor I Inhibitor 0.5861 P-glycoprotein inhibitor II Inhibitor 0.9388 Renal organic cation transporter Inhibitor 0.8347 CYP450 2C9 substrate Non-substrate 0.8242 CYP450 2D6 substrate Non-substrate 0.7477 CYP450 3A4 substrate Non-substrate 0.6028 CYP450 1A2 substrate Non-inhibitor 0.5507 CYP450 2C9 inhibitor Non-inhibitor 0.7031 CYP450 2D6 inhibitor Inhibitor 0.5208 CYP450 2C19 inhibitor Non-inhibitor 0.8078 CYP450 3A4 inhibitor Non-inhibitor 0.533 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8012 Ames test Non AMES toxic 0.8502 Carcinogenicity Non-carcinogens 0.9522 Biodegradation Not ready biodegradable 0.9648 Rat acute toxicity 2.5040 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8421 hERG inhibition (predictor II) Inhibitor 0.5336
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0089-8960000000-6ca8f10fb7cc3a9d2847 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1090000000-6e47a377bb0233673155 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-005j-0690000000-415aba25f7046a0f357d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-4950000000-6f41780d9443322f099a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-3190000000-feed18254ff52b0edffa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0910000000-5edde131c9bcbd706209 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9t-9430000000-755e0c6a92455e9033e4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.22939 predictedDeepCCS 1.0 (2019) [M+H]+ 168.58775 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.03471 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Bifunctional zinc metalloenzyme that comprises both epoxide hydrolase (EH) and aminopeptidase activities. Acts as an epoxide hydrolase to catalyze the conversion of LTA4 to the pro-inflammatory mediator leukotriene B4 (LTB4) (PubMed:11917124, PubMed:12207002, PubMed:15078870, PubMed:18804029, PubMed:1897988, PubMed:1975494, PubMed:2244921). Has also aminopeptidase activity, with high affinity for N-terminal arginines of various synthetic tripeptides (PubMed:18804029, PubMed:20813919). In addition to its pro-inflammatory EH activity, may also counteract inflammation by its aminopeptidase activity, which inactivates by cleavage another neutrophil attractant, the tripeptide Pro-Gly-Pro (PGP), a bioactive fragment of collagen generated by the action of matrix metalloproteinase-9 (MMP9) and prolylendopeptidase (PREPL) (PubMed:20813919, PubMed:24591641). Involved also in the biosynthesis of resolvin E1 and 18S-resolvin E1 from eicosapentaenoic acid, two lipid mediators that show potent anti-inflammatory and pro-resolving actions (PubMed:21206090)
- Specific Function
- 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