Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- DrugBank Accession Number
- DB07097
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide (DB07097)
- Weight
- Average: 470.155
Monoisotopic: 467.968417746 - Chemical Formula
- C18H18Br2N2O3
- 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 - 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 benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids and derivatives
- Alternative Parents
- Phenylpropanes / Resorcinols / P-bromophenols / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Carboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds show 4 more
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzoic acid or derivatives / Benzoyl / Bromobenzene show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FVJUELRQTOWYRY-ZVBGSRNCSA-N
- InChI
- InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
- IUPAC Name
- 4-tert-butyl-N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- SMILES
- CC(C)(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937049
- PubChem Substance
- 99443568
- ChemSpider
- 24705667
- BindingDB
- 31934
- ChEMBL
- CHEMBL492320
- ZINC
- ZINC000040952223
- PDBe Ligand
- 4BB
- PDB Entries
- 3dp3
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.00228 mg/mL ALOGPS logP 5.7 ALOGPS logP 5.44 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) 0.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 81.92 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.11 m3·mol-1 Chemaxon Polarizability 41.48 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.977 Blood Brain Barrier + 0.6912 Caco-2 permeable + 0.517 P-glycoprotein substrate Non-substrate 0.6034 P-glycoprotein inhibitor I Non-inhibitor 0.7403 P-glycoprotein inhibitor II Non-inhibitor 0.8907 Renal organic cation transporter Non-inhibitor 0.8852 CYP450 2C9 substrate Non-substrate 0.7226 CYP450 2D6 substrate Non-substrate 0.8129 CYP450 3A4 substrate Substrate 0.5531 CYP450 1A2 substrate Inhibitor 0.6755 CYP450 2C9 inhibitor Inhibitor 0.6056 CYP450 2D6 inhibitor Non-inhibitor 0.7929 CYP450 2C19 inhibitor Inhibitor 0.5801 CYP450 3A4 inhibitor Non-inhibitor 0.7476 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8381 Ames test Non AMES toxic 0.7114 Carcinogenicity Carcinogens 0.5426 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4012 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9945 hERG inhibition (predictor II) Non-inhibitor 0.8638
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-08fs-3901100000-c33249614872fa82daab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-0900100000-a834d5e17c49021606b1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-0652900000-c29ec2dc5865042ac36d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-ced0b8de75031af9dd12 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00os-4952300000-38b91b7e86b78b351d2d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900100000-443e94fc10c95036ce95 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-d0088392cc9b5d6ef57b 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]- 180.47925 predictedDeepCCS 1.0 (2019) [M+H]+ 182.83725 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.7675 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
- 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.Involved in unsaturat...
- Gene Name
- fabZ
- Uniprot ID
- Q5G940
- Uniprot Name
- 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
- Molecular Weight
- 18184.08 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 21:18 / Updated at June 12, 2020 16:52