Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- DrugBank Accession Number
- DB06950
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide (DB06950)
- Weight
- Average: 448.494
Monoisotopic: 445.866845165 - Chemical Formula
- C14H9Br2ClN2O3
- 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 / Benzoyl derivatives / O-bromophenols / Bromobenzenes / Chlorobenzenes / Aryl bromides / Aryl chlorides / Carboxylic acids and derivatives / Hydrocarbon derivatives show 6 more
- Substituents
- 2-bromophenol / 2-halophenol / 4-bromophenol / 4-halobenzoic acid or derivatives / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Benzoyl show 16 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
- ZDMUFSJTENTNDA-NGYBGAFCSA-N
- InChI
- InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
- IUPAC Name
- 4-chloro-N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
- SMILES
- OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(Cl)C=C2)C(O)=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937038
- PubChem Substance
- 99443421
- ChemSpider
- 24695816
- BindingDB
- 31926
- ChEMBL
- CHEMBL474024
- ZINC
- ZINC000040913559
- PDBe Ligand
- 2BE
- PDB Entries
- 3doy
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 0.0102 mg/mL ALOGPS logP 5 ALOGPS logP 4.5 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) -0.26 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 92.25 m3·mol-1 Chemaxon Polarizability 35.74 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 + 0.986 Blood Brain Barrier + 0.8775 Caco-2 permeable + 0.5268 P-glycoprotein substrate Non-substrate 0.7803 P-glycoprotein inhibitor I Non-inhibitor 0.8722 P-glycoprotein inhibitor II Non-inhibitor 0.9477 Renal organic cation transporter Non-inhibitor 0.832 CYP450 2C9 substrate Non-substrate 0.7199 CYP450 2D6 substrate Non-substrate 0.822 CYP450 3A4 substrate Non-substrate 0.5744 CYP450 1A2 substrate Inhibitor 0.839 CYP450 2C9 inhibitor Inhibitor 0.5213 CYP450 2D6 inhibitor Inhibitor 0.5083 CYP450 2C19 inhibitor Non-inhibitor 0.5559 CYP450 3A4 inhibitor Non-inhibitor 0.5921 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7758 Ames test Non AMES toxic 0.5158 Carcinogenicity Non-carcinogens 0.5556 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4428 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9713 hERG inhibition (predictor II) Non-inhibitor 0.8695
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-0900100000-9d73bd87b5ac1bc81949 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0010900000-62e386b78f651c1c224e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002g-0852900000-b7c38420a09c1cad8849 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900200000-93321114611a911f78e6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-005c-9531100000-68e0582f336eb6b66e84 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-cae44bda848dba1f69c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-8eb8166e31ad7a8edfd9 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]- 173.97789 predictedDeepCCS 1.0 (2019) [M+H]+ 176.33589 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.12129 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 21:17 / Updated at June 12, 2020 16:52