Pyroquilon
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Identification
- Generic Name
- Pyroquilon
- DrugBank Accession Number
- DB02756
- Background
Pyroquilon is a commercial blasticide which binds in the naphthol pocket of fungal trihydroxynaphthalene reductase active site.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 173.2111
Monoisotopic: 173.084063979 - Chemical Formula
- C11H11NO
- Synonyms
- 1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-one
- External IDs
- CG-114
- CGA 49104
- CGA-49104
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcenocoumarol The therapeutic efficacy of Acenocoumarol can be increased when used in combination with Pyroquilon. Dicoumarol The therapeutic efficacy of Dicoumarol can be increased when used in combination with Pyroquilon. Fluindione The therapeutic efficacy of Fluindione can be increased when used in combination with Pyroquilon. Phenindione The therapeutic efficacy of Phenindione can be increased when used in combination with Pyroquilon. Phenprocoumon The therapeutic efficacy of Phenprocoumon can be increased when used in combination with Pyroquilon. - Food Interactions
- Not Available
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- Coratop / Fongoren / Fongorene / Lilolidone
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroquinolones
- Alternative Parents
- Hydroquinolines / Indoles and derivatives / Benzenoids / Tertiary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Indole or derivatives / Lactam / Organic nitrogen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrroloquinoline, delta-lactam (CHEBI:45141) / Pesticides (C18487)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WS195Z0WJH
- CAS number
- 57369-32-1
- InChI Key
- XRJLAOUDSILTFT-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
- IUPAC Name
- 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-11-one
- SMILES
- O=C1CCC2=CC=CC3=C2N1CC3
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0037113
- KEGG Compound
- C18487
- PubChem Compound
- 91665
- PubChem Substance
- 46507815
- ChemSpider
- 82768
- ChEBI
- 45141
- ChEMBL
- CHEMBL144366
- ZINC
- ZINC000000173360
- PDBe Ligand
- PYQ
- PDB Entries
- 1g0o / 1ja9
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 11.3 mg/mL ALOGPS logP 1.1 ALOGPS logP 1.42 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.61 m3·mol-1 Chemaxon Polarizability 18.79 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9927 Blood Brain Barrier + 0.9984 Caco-2 permeable + 0.7645 P-glycoprotein substrate Non-substrate 0.5988 P-glycoprotein inhibitor I Non-inhibitor 0.5459 P-glycoprotein inhibitor II Non-inhibitor 0.9063 Renal organic cation transporter Inhibitor 0.6983 CYP450 2C9 substrate Non-substrate 0.8337 CYP450 2D6 substrate Non-substrate 0.6016 CYP450 3A4 substrate Substrate 0.697 CYP450 1A2 substrate Inhibitor 0.8002 CYP450 2C9 inhibitor Non-inhibitor 0.636 CYP450 2D6 inhibitor Non-inhibitor 0.833 CYP450 2C19 inhibitor Inhibitor 0.6512 CYP450 3A4 inhibitor Non-inhibitor 0.7013 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6674 Ames test Non AMES toxic 0.6586 Carcinogenicity Non-carcinogens 0.9575 Biodegradation Not ready biodegradable 0.9902 Rat acute toxicity 2.7008 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9069 hERG inhibition (predictor II) Non-inhibitor 0.7854
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-008a-0900000000-ffe4f8f6416b7f66037b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-6a9188aab1062a3e247f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-e3ec621e8244c9dea0d0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-f70ddcaf7bbda9b33dfa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-ec466485935f13de44b3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0frx-0900000000-7cfac2e08c6388fcd8cc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-9190bfd3a069b333bfad 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]- 138.2012844 predictedDarkChem Lite v0.1.0 [M-H]- 138.0876844 predictedDarkChem Lite v0.1.0 [M-H]- 137.68445 predictedDeepCCS 1.0 (2019) [M+H]+ 139.0236844 predictedDarkChem Lite v0.1.0 [M+H]+ 138.9573844 predictedDarkChem Lite v0.1.0 [M+H]+ 140.08002 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.3206844 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.5003844 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.26054 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52