(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]
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Identification
- Generic Name
- (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]
- DrugBank Accession Number
- DB08516
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 300.3275
Monoisotopic: 300.127406003 - Chemical Formula
- C17H17FN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] B 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 alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alanine and derivatives
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Fluorobenzenes / Alkyl aryl ethers / Aryl fluorides / Shiff bases / Primary carboxylic acid amides / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organofluorides show 3 more
- Substituents
- Alanine or derivatives / Aldimine / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenoid / Carbonyl group / Carboxamide group / Ether show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RJJDIVMWGWHPFE-QDBSGRMGSA-N
- InChI
- InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
- IUPAC Name
- (2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide
- SMILES
- [H][C@@](C)(\N=C\C1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23659732
- PubChem Substance
- 99444987
- ChemSpider
- 25057999
- ZINC
- ZINC000034883237
- PDBe Ligand
- SAG
- PDB Entries
- 2v5z
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 0.00233 mg/mL ALOGPS logP 2.89 ALOGPS logP 2.87 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 15.36 Chemaxon pKa (Strongest Basic) 3.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.68 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 83.29 m3·mol-1 Chemaxon Polarizability 31.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9957 Blood Brain Barrier + 0.9886 Caco-2 permeable + 0.5868 P-glycoprotein substrate Non-substrate 0.6245 P-glycoprotein inhibitor I Non-inhibitor 0.7594 P-glycoprotein inhibitor II Non-inhibitor 0.872 Renal organic cation transporter Non-inhibitor 0.6899 CYP450 2C9 substrate Non-substrate 0.7948 CYP450 2D6 substrate Non-substrate 0.6921 CYP450 3A4 substrate Non-substrate 0.5319 CYP450 1A2 substrate Inhibitor 0.8514 CYP450 2C9 inhibitor Non-inhibitor 0.5528 CYP450 2D6 inhibitor Non-inhibitor 0.8282 CYP450 2C19 inhibitor Inhibitor 0.7958 CYP450 3A4 inhibitor Non-inhibitor 0.7897 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6576 Ames test AMES toxic 0.558 Carcinogenicity Non-carcinogens 0.683 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4274 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9881 hERG inhibition (predictor II) Non-inhibitor 0.8225
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-2940000000-7609805b7ede46b7d465 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-d456cd32227c482f5dce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-1090000000-c15951126564c8a380ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0960000000-ecf703c9e42a2e9f0725 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9400000000-b66372f74d954995423c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-81570924a5b546df884f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014m-5910000000-0324335d7057b4d7f74c 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]- 164.6264 predictedDeepCCS 1.0 (2019) [M+H]+ 166.98438 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.85504 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAmine oxidase [flavin-containing] B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amines such as neurotransmitters, and exogenous amines including the tertiary amine, neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), with concomitant reduction of oxygen to hydrogen peroxide and participates in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924). Preferentially degrades benzylamine and phenylethylamine (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924)
- Specific Function
- Aliphatic amine oxidase activity
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 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 21:32 / Updated at June 12, 2020 16:52