N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
Star0
Identification
- Generic Name
- N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
- DrugBank Accession Number
- DB07445
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 415.037
Monoisotopic: 412.901066463 - Chemical Formula
- C13H9Br2N3O3
- 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 U3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Not Available Helicobacter pylori (strain ATCC 700392 / 26695) - 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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridinecarboxylic acids and derivatives
- Direct Parent
- Nicotinamides
- Alternative Parents
- Resorcinols / P-bromophenols / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 4 more
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PYVJEAZDEZTGIS-UBKPWBPPSA-N
- InChI
- InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
- IUPAC Name
- N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
- SMILES
- OC1=C(Br)C=C(\C=N\NC(=O)C2=CN=CC=C2)C(O)=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6248837
- PubChem Substance
- 99443916
- ChemSpider
- 17724463
- BindingDB
- 31917
- ChEMBL
- CHEMBL514988
- ZINC
- ZINC000000711748
- PDBe Ligand
- BDE
- PDB Entries
- 2glp
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 0.077 mg/mL ALOGPS logP 3.42 ALOGPS logP 2.68 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) 3.51 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.81 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.29 m3·mol-1 Chemaxon Polarizability 32.61 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
Property Value Probability Human Intestinal Absorption + 0.964 Blood Brain Barrier + 0.8332 Caco-2 permeable - 0.5705 P-glycoprotein substrate Non-substrate 0.7567 P-glycoprotein inhibitor I Non-inhibitor 0.8488 P-glycoprotein inhibitor II Non-inhibitor 0.9246 Renal organic cation transporter Non-inhibitor 0.8104 CYP450 2C9 substrate Non-substrate 0.7961 CYP450 2D6 substrate Non-substrate 0.8384 CYP450 3A4 substrate Non-substrate 0.5855 CYP450 1A2 substrate Inhibitor 0.8326 CYP450 2C9 inhibitor Non-inhibitor 0.5634 CYP450 2D6 inhibitor Non-inhibitor 0.6916 CYP450 2C19 inhibitor Non-inhibitor 0.5627 CYP450 3A4 inhibitor Non-inhibitor 0.6717 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6779 Ames test Non AMES toxic 0.6504 Carcinogenicity Non-carcinogens 0.755 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2046 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.987 hERG inhibition (predictor II) Non-inhibitor 0.8401
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1922000000-015cf4eb1c51d6890de6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0200900000-3c5a1b76519fbf0e874a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0339200000-4e14b9cd3f6b4f19f45a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3900100000-7e51f8b6e8ff4584c939 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-6593300000-e6dafb48044de72d8fe1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a7i-9500000000-b745ad6d28fa063749f9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9320000000-0e12296f15a9b22d1907 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]- 166.60378 predictedDeepCCS 1.0 (2019) [M+H]+ 168.96178 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.0549 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
- Helicobacter pylori (strain ATCC 700392 / 26695)
- Pharmacological action
- Unknown
- General Function
- 3-hydroxyoctanoyl-[acyl-carrier-protein] dehydratase activity
- Specific Function
- Involved in unsaturated fatty acids biosynthesis. Catalyzes the dehydration of short chain beta-hydroxyacyl-ACPs and long chain saturated and unsaturated beta-hydroxyacyl-ACPs.
- Gene Name
- fabZ
- Uniprot ID
- O25928
- Uniprot Name
- 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
- Molecular Weight
- 18196.17 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 21:21 / Updated at June 12, 2020 16:52