Identification
- Generic Name
- 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
- DrugBank Accession Number
- DB07512
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE (DB07512)
- Weight
- Average: 314.72
Monoisotopic: 314.034586547 - Chemical Formula
- C17H11ClO4
- 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 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.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 / Aryl-aldehydes / Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organochlorides show 2 more
- Substituents
- 1-benzopyran / Aldehyde / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl-aldehyde / Benzenoid / Benzopyran / Chlorobenzene show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZOCADHRNWNJARU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
- IUPAC Name
- 7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde
- SMILES
- ClC1=CC=CC(COC2=CC=C3C(OC(=O)C=C3C=O)=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16750123
- PubChem Substance
- 99443983
- ChemSpider
- 20581240
- BindingDB
- 19189
- ChEMBL
- CHEMBL239508
- ZINC
- ZINC000014970152
- PDBe Ligand
- C17
- PDB Entries
- 2v60
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 0.00346 mg/mL ALOGPS logP 4.05 ALOGPS logP 3.29 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 52.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.5 m3·mol-1 Chemaxon Polarizability 31.28 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 + 0.9659 Blood Brain Barrier + 0.9671 Caco-2 permeable + 0.6931 P-glycoprotein substrate Non-substrate 0.6012 P-glycoprotein inhibitor I Non-inhibitor 0.7466 P-glycoprotein inhibitor II Inhibitor 0.5422 Renal organic cation transporter Non-inhibitor 0.8011 CYP450 2C9 substrate Non-substrate 0.84 CYP450 2D6 substrate Non-substrate 0.8749 CYP450 3A4 substrate Non-substrate 0.6268 CYP450 1A2 substrate Inhibitor 0.7932 CYP450 2C9 inhibitor Inhibitor 0.7737 CYP450 2D6 inhibitor Non-inhibitor 0.8643 CYP450 2C19 inhibitor Inhibitor 0.8274 CYP450 3A4 inhibitor Non-inhibitor 0.7798 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6614 Ames test Non AMES toxic 0.74 Carcinogenicity Non-carcinogens 0.8908 Biodegradation Not ready biodegradable 0.8408 Rat acute toxicity 2.8450 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8609 hERG inhibition (predictor II) Non-inhibitor 0.9375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
- Primary amine oxidase activity
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- 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