Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
- DrugBank Accession Number
- DB06949
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide (DB06949)
- Weight
- Average: 464.107
Monoisotopic: 461.921467554 - Chemical Formula
- C18H12Br2N2O3
- 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 naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalenecarboxylic acids and derivatives
- Direct Parent
- Naphthalenecarboxamides
- Alternative Parents
- Resorcinols / P-bromophenols / O-bromophenols / Bromobenzenes / Aryl bromides / Carboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organobromides show 2 more
- Substituents
- 2-bromophenol / 2-halophenol / 2-naphthalenecarboxamide / 4-bromophenol / 4-halophenol / Aromatic homopolycyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Carboxylic acid derivative show 13 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LVLHTGJPIBVDTM-ZVBGSRNCSA-N
- InChI
- InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
- IUPAC Name
- N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
- SMILES
- OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C3C=CC=CC3=C2)C(O)=C1Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937037
- PubChem Substance
- 99443420
- ChemSpider
- 24705308
- BindingDB
- 31930
- ChEMBL
- CHEMBL492513
- ZINC
- ZINC000040422706
- PDBe Ligand
- 2BC
- PDB Entries
- 3dp0
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 0.00463 mg/mL ALOGPS logP 5.32 ALOGPS logP 4.88 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 6.44 Chemaxon pKa (Strongest Basic) 0.33 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 103.89 m3·mol-1 Chemaxon Polarizability 39.33 Å3 Chemaxon Number of Rings 3 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 + 0.9874 Blood Brain Barrier + 0.8607 Caco-2 permeable + 0.5064 P-glycoprotein substrate Non-substrate 0.7121 P-glycoprotein inhibitor I Non-inhibitor 0.8681 P-glycoprotein inhibitor II Non-inhibitor 0.9035 Renal organic cation transporter Non-inhibitor 0.8564 CYP450 2C9 substrate Non-substrate 0.7743 CYP450 2D6 substrate Non-substrate 0.8187 CYP450 3A4 substrate Non-substrate 0.5722 CYP450 1A2 substrate Inhibitor 0.9267 CYP450 2C9 inhibitor Inhibitor 0.5577 CYP450 2D6 inhibitor Non-inhibitor 0.6389 CYP450 2C19 inhibitor Inhibitor 0.5412 CYP450 3A4 inhibitor Non-inhibitor 0.6503 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8014 Ames test AMES toxic 0.6335 Carcinogenicity Non-carcinogens 0.6517 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4085 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9786 hERG inhibition (predictor II) Non-inhibitor 0.8363
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-0920100000-d3c520dc0d27c33b29c3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0200900000-dbab1ec914c9b1c778f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0921200000-b023bc753489bdd7ea90 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-b5a74ef0875e6312e64e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-173a090a2ea76d94d078 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3973300000-1e7196180018349f218c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9530000000-157f2cdecd8e2142d49b 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]- 182.2222 predictedDeepCCS 1.0 (2019) [M+H]+ 184.5802 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.53372 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