Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- DrugBank Accession Number
- DB07098
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide (DB07098)
- Weight
- Average: 492.945
Monoisotopic: 489.816330105 - Chemical Formula
- C14H9Br3N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 4-halobenzoic acids and derivatives
- Alternative Parents
- Resorcinols / P-bromophenols / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Carboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 3 more
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halobenzoic acid or derivatives / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzoyl / Bromobenzene show 13 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
- HKNUDJDAVYPTGD-NGYBGAFCSA-N
- InChI
- InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
- IUPAC Name
- 4-bromo-N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- SMILES
- OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(Br)C=C2)C(O)=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937050
- PubChem Substance
- 99443569
- ChemSpider
- 24698182
- BindingDB
- 31927
- ChEMBL
- CHEMBL474857
- ZINC
- ZINC000040900664
- PDBe Ligand
- 4BE
- PDB Entries
- 3dp2
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 0.00912 mg/mL ALOGPS logP 4.95 ALOGPS logP 4.66 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) -0.21 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 3 Chemaxon Refractivity 95.07 m3·mol-1 Chemaxon Polarizability 36.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9711 Blood Brain Barrier + 0.8719 Caco-2 permeable + 0.5261 P-glycoprotein substrate Non-substrate 0.7663 P-glycoprotein inhibitor I Non-inhibitor 0.846 P-glycoprotein inhibitor II Non-inhibitor 0.9408 Renal organic cation transporter Non-inhibitor 0.8417 CYP450 2C9 substrate Non-substrate 0.7612 CYP450 2D6 substrate Non-substrate 0.8208 CYP450 3A4 substrate Non-substrate 0.6139 CYP450 1A2 substrate Inhibitor 0.8495 CYP450 2C9 inhibitor Non-inhibitor 0.5467 CYP450 2D6 inhibitor Non-inhibitor 0.5569 CYP450 2C19 inhibitor Non-inhibitor 0.6603 CYP450 3A4 inhibitor Non-inhibitor 0.7124 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7318 Ames test Non AMES toxic 0.5406 Carcinogenicity Non-carcinogens 0.6034 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4135 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9815 hERG inhibition (predictor II) Non-inhibitor 0.8653
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0900200000-b889b1e8b5e9feaa3733 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0010900000-dabb506d6a4cd9b63577 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002s-0640900000-a18db4cd2f8e9624b9f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900200000-07e46532931913fed7f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9750400000-b2bd88002a319548fb23 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-8f87e3d6f8d6271a51e7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-803f63eb1b8306762028 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]- 173.78459 predictedDeepCCS 1.0 (2019) [M+H]+ 176.1426 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.93286 predictedDeepCCS 1.0 (2019)
Targets
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- 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