Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
- DrugBank Accession Number
- DB07513
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE (DB07513)
- Weight
- Average: 329.778
Monoisotopic: 329.08187109 - Chemical Formula
- C18H16ClNO3
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Not Available
- Direct Parent
- Coumarins and derivatives
- Alternative Parents
- 1-benzopyrans / Pyranones and derivatives / Chlorobenzenes / Aralkylamines / Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Dialkylamines show 4 more
- Substituents
- 1-benzopyran / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzenoid / Benzopyran / Chlorobenzene show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XT4DJB88UB
- CAS number
- Not Available
- InChI Key
- JMGUSOLCNQVZCT-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
- IUPAC Name
- 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one
- SMILES
- CNCC1=CC(=O)OC2=C1C=CC(OCC1=CC=CC(Cl)=C1)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11616886
- PubChem Substance
- 99443984
- ChemSpider
- 9791635
- BindingDB
- 19188
- ChEMBL
- CHEMBL239507
- ZINC
- ZINC000014970149
- PDBe Ligand
- C18
- PDB Entries
- 2v61
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0037 mg/mL ALOGPS logP 3.49 ALOGPS logP 3.3 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 8.82 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 89.92 m3·mol-1 Chemaxon Polarizability 34.67 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9966 Blood Brain Barrier + 0.9224 Caco-2 permeable + 0.6764 P-glycoprotein substrate Substrate 0.6227 P-glycoprotein inhibitor I Non-inhibitor 0.5372 P-glycoprotein inhibitor II Inhibitor 0.6143 Renal organic cation transporter Non-inhibitor 0.627 CYP450 2C9 substrate Non-substrate 0.8134 CYP450 2D6 substrate Non-substrate 0.7275 CYP450 3A4 substrate Non-substrate 0.5716 CYP450 1A2 substrate Inhibitor 0.8026 CYP450 2C9 inhibitor Non-inhibitor 0.5548 CYP450 2D6 inhibitor Non-inhibitor 0.5088 CYP450 2C19 inhibitor Inhibitor 0.6871 CYP450 3A4 inhibitor Non-inhibitor 0.7527 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8151 Ames test Non AMES toxic 0.6664 Carcinogenicity Non-carcinogens 0.8537 Biodegradation Not ready biodegradable 0.8862 Rat acute toxicity 2.6461 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5459 hERG inhibition (predictor II) Non-inhibitor 0.7374
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1349000000-41c3914a0d4bc7ba1103 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1229000000-f143052264cea16f7993 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001m-8059000000-a52f640deecf0328fa41 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01si-4933000000-390cb980ea96543d9920 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002g-9671000000-0e97de357484a8dd5c56 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-1abed9cddfb1c9c8f6fa 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]- 170.19287 predictedDeepCCS 1.0 (2019) [M+H]+ 172.55089 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.64403 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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 21:23 / Updated at June 12, 2020 16:52