This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pyrrolnitrin
- DrugBank Accession Number
- DB13603
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyrrolnitrin (DB13603)
- Weight
- Average: 257.07
Monoisotopic: 255.9806328 - Chemical Formula
- C10H6Cl2N2O2
- Synonyms
- pirrolnitrina
- Pyrrolnitrin
- External IDs
- NSC-107654
Pharmacology
- Indication
Not Available
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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
- 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 Pyrrolnitrin. Dicoumarol The therapeutic efficacy of Dicoumarol can be increased when used in combination with Pyrrolnitrin. Fluindione The therapeutic efficacy of Fluindione can be increased when used in combination with Pyrrolnitrin. Phenindione The therapeutic efficacy of Phenindione can be increased when used in combination with Pyrrolnitrin. Phenprocoumon The therapeutic efficacy of Phenprocoumon can be increased when used in combination with Pyrrolnitrin. - Food Interactions
- Not Available
Categories
- ATC Codes
- D01AA07 — Pyrrolnitrin
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Phenylpyrroles
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- 3-phenylpyrrole / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / C-nitro compound / Chlorobenzene / Halobenzene show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, indole alkaloid, monochlorobenzenes, ring assembly, pyrroles (CHEBI:32079) / a chloroaromatic compound (CPD-12776)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- N0P24B6EDQ
- CAS number
- 1018-71-9
- InChI Key
- QJBZDBLBQWFTPZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
- IUPAC Name
- 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
- SMILES
- [O-][N+](=O)C1=C(Cl)C=CC=C1C1=CNC=C1Cl
References
- General References
- Not Available
- External Links
- KEGG Compound
- C12491
- ChemSpider
- 13314
- ChEBI
- 32079
- ChEMBL
- CHEMBL97972
- ZINC
- ZINC000000002012
- Wikipedia
- Pyrrolnitrin
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0724 mg/mL ALOGPS logP 3.86 ALOGPS logP 3.85 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 15.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.93 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 61.88 m3·mol-1 Chemaxon Polarizability 22.54 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 145.232163 predictedDarkChem Lite v0.1.0 [M-H]- 143.96873 predictedDeepCCS 1.0 (2019) [M+H]+ 146.385163 predictedDarkChem Lite v0.1.0 [M+H]+ 146.2511 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.690163 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.26167 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54