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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
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Not Available
- Mechanism of action
Target Actions Organism AAmine oxidase [flavin-containing] A inhibitorHumans AAmine oxidase [flavin-containing] B inhibitorHumans - 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
- 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
- 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 0.00346 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 splash10-004i-3980000000-bc1915ced7fecbddebf5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0904000000-bd00bbee1a5246bcc72e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-6039000000-a9e58fffbac3efb46710 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0379000000-d4880b00f753335339a9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9530000000-e77c7006e182525d1fa9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zi9-0790000000-7d8f3c5b68617e398f18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-7820199fe7574b3cedaa 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]- 177.83904 predictedDeepCCS 1.0 (2019) [M+H]+ 180.19704 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.85487 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amine such as neurotransmitters, with concomitant reduction of oxygen to hydrogen peroxide and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:18391214, PubMed:20493079, PubMed:24169519, PubMed:8316221). Preferentially oxidizes serotonin (PubMed:20493079, PubMed:24169519). Also catalyzes the oxidative deamination of kynuramine to 3-(2-aminophenyl)-3-oxopropanal that can spontaneously condense to 4-hydroxyquinoline (By similarity)
- Specific Function
- Aliphatic amine oxidase activity
- Gene Name
- MAOA
- Uniprot ID
- P21397
- Uniprot Name
- Amine oxidase [flavin-containing] A
- Molecular Weight
- 59681.27 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:23 / Updated at August 26, 2024 19:22