N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
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Identification
- Generic Name
- N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
- DrugBank Accession Number
- DB07260
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 282.3801
Monoisotopic: 282.173213336 - Chemical Formula
- C18H22N2O
- 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
- 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 phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylbenzamines
- Alternative Parents
- Aminophenyl ethers / Phenylalkylamines / Phenoxy compounds / Benzylamines / Aniline and substituted anilines / Secondary alkylarylamines / Alkyl aryl ethers / Pyrrolidines / Dialkylamines / Azacyclic compounds show 2 more
- Substituents
- Alkyl aryl ether / Amine / Aminophenyl ether / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Ether / Hydrocarbon derivative 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
- HITMFLNAOQIZSN-QGZVFWFLSA-N
- InChI
- InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
- IUPAC Name
- N-benzyl-4-{[(2R)-pyrrolidin-2-yl]methoxy}aniline
- SMILES
- [H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129620
- PubChem Substance
- 99443731
- ChemSpider
- 24633695
- BindingDB
- 50294163
- ChEMBL
- CHEMBL570775
- ZINC
- ZINC000039257801
- PDBe Ligand
- 812
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 0.0126 mg/mL ALOGPS logP 3.74 ALOGPS logP 3.11 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 10.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 33.29 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.26 m3·mol-1 Chemaxon Polarizability 33.29 Å3 Chemaxon Number of Rings 3 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 + 0.9873 Blood Brain Barrier + 0.9751 Caco-2 permeable - 0.5364 P-glycoprotein substrate Substrate 0.6421 P-glycoprotein inhibitor I Non-inhibitor 0.7832 P-glycoprotein inhibitor II Inhibitor 0.8617 Renal organic cation transporter Inhibitor 0.6786 CYP450 2C9 substrate Non-substrate 0.806 CYP450 2D6 substrate Non-substrate 0.6118 CYP450 3A4 substrate Non-substrate 0.6576 CYP450 1A2 substrate Inhibitor 0.8117 CYP450 2C9 inhibitor Non-inhibitor 0.7474 CYP450 2D6 inhibitor Inhibitor 0.8207 CYP450 2C19 inhibitor Non-inhibitor 0.5604 CYP450 3A4 inhibitor Non-inhibitor 0.8646 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8128 Ames test Non AMES toxic 0.6618 Carcinogenicity Non-carcinogens 0.9214 Biodegradation Not ready biodegradable 0.9824 Rat acute toxicity 2.4473 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5449 hERG inhibition (predictor II) Inhibitor 0.7269
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xv-9320000000-95a4ebe37bfc97b6286a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1090000000-68cd9751b337d91ae315 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-b72af2592ee5ef22e205 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-5290000000-f1c4c7a10a30d2cca032 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-4970000000-4eb8c728eb9608ee8ffc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-55af33677420831473b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0900000000-304d8077da95ed5edf5f 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]- 164.57545 predictedDeepCCS 1.0 (2019) [M+H]+ 166.93352 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.02666 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLeukotriene A-4 hydrolase
- 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