Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
- DrugBank Accession Number
- DB06978
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide (DB06978)
- Weight
- Average: 444.075
Monoisotopic: 441.916382176 - Chemical Formula
- C15H12Br2N2O4
- Synonyms
- Not Available
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
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
- Resorcinols / Phenoxy compounds / P-bromophenols / Anisoles / Benzoyl derivatives / Methoxybenzenes / O-bromophenols / Alkyl aryl ethers / Bromobenzenes / Aryl bromides show 6 more
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzoic acid or derivatives show 19 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
- BMGXNERTVNWBJG-CNHKJKLMSA-N
- InChI
- InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+
- IUPAC Name
- N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
- SMILES
- COC1=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
- 16475583
- PubChem Substance
- 99443449
- ChemSpider
- 21824324
- BindingDB
- 31931
- ChEMBL
- CHEMBL492514
- ZINC
- ZINC000009190152
- PDBe Ligand
- 2RB
- PDB Entries
- 3dp1
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 0.0251 mg/mL ALOGPS logP 4.38 ALOGPS logP 3.74 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) 0.011 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 93.91 m3·mol-1 Chemaxon Polarizability 36.36 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 + 0.8685 Blood Brain Barrier + 0.7465 Caco-2 permeable - 0.5119 P-glycoprotein substrate Non-substrate 0.6488 P-glycoprotein inhibitor I Non-inhibitor 0.8005 P-glycoprotein inhibitor II Non-inhibitor 0.8504 Renal organic cation transporter Non-inhibitor 0.8311 CYP450 2C9 substrate Non-substrate 0.7144 CYP450 2D6 substrate Non-substrate 0.8171 CYP450 3A4 substrate Non-substrate 0.5275 CYP450 1A2 substrate Inhibitor 0.8552 CYP450 2C9 inhibitor Non-inhibitor 0.6066 CYP450 2D6 inhibitor Non-inhibitor 0.8011 CYP450 2C19 inhibitor Non-inhibitor 0.6799 CYP450 3A4 inhibitor Inhibitor 0.6578 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8234 Ames test Non AMES toxic 0.5212 Carcinogenicity Non-carcinogens 0.6626 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4245 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9801 hERG inhibition (predictor II) Non-inhibitor 0.8243
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-4911100000-2bd376cfbb737272a7d7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900100000-806a31b4e05a3e2bec96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0900000000-9d401bbf28deb3a26500 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-0940300000-5c3c02cc0d76d5b22de8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-e9a054d06d019e9551bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056u-9861400000-a6c8e36af41c1f1fd46b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-2221dcf1522e22c0a6ee 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]- 170.20975 predictedDeepCCS 1.0 (2019) [M+H]+ 172.56775 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.3553 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