Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE
- DrugBank Accession Number
- DB07818
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07818)
- Weight
- Average: 232.063
Monoisotopic: 230.985383887 - Chemical Formula
- C9H7Cl2NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UBoNT/A Not Available Clostridium botulinum - 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
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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 cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Not Available
- Direct Parent
- Cinnamic acids and derivatives
- Alternative Parents
- Styrenes / Dichlorobenzenes / Aryl chlorides / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,3-dichlorobenzene / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carbonyl group / Carboxylic acid derivative / Chlorobenzene / Cinnamic acid or derivatives / Halobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZQ9995YM49
- CAS number
- Not Available
- InChI Key
- LHTLDFWBUPYUDR-DUXPYHPUSA-N
- InChI
- InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
- IUPAC Name
- (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide
- SMILES
- ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl
References
- General References
- Not Available
- External Links
- PDB Entries
- 2ima
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 0.0533 mg/mL ALOGPS logP 2.49 ALOGPS logP 2.53 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 9.55 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.26 m3·mol-1 Chemaxon Polarizability 21.34 Å3 Chemaxon Number of Rings 1 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 + 0.9953 Blood Brain Barrier + 0.9856 Caco-2 permeable + 0.5966 P-glycoprotein substrate Non-substrate 0.8621 P-glycoprotein inhibitor I Non-inhibitor 0.9163 P-glycoprotein inhibitor II Non-inhibitor 0.9899 Renal organic cation transporter Non-inhibitor 0.9234 CYP450 2C9 substrate Non-substrate 0.8261 CYP450 2D6 substrate Non-substrate 0.8483 CYP450 3A4 substrate Non-substrate 0.5889 CYP450 1A2 substrate Inhibitor 0.5118 CYP450 2C9 inhibitor Non-inhibitor 0.8085 CYP450 2D6 inhibitor Non-inhibitor 0.844 CYP450 2C19 inhibitor Non-inhibitor 0.6598 CYP450 3A4 inhibitor Non-inhibitor 0.8609 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7281 Ames test AMES toxic 0.6014 Carcinogenicity Non-carcinogens 0.5675 Biodegradation Not ready biodegradable 0.9873 Rat acute toxicity 2.1967 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9856 hERG inhibition (predictor II) Non-inhibitor 0.9307
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0940000000-475e274314c70ba0e0c1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0590000000-89f7f3f5285b8c4f4842 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1980000000-e0113bea33bb039b57a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0900000000-153f66459d4bb708e438 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-e695e778e88bf810b590 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0900000000-36b48f2bd980f4ff045c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-137323ae5aaa0f8c5f0e 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]- 142.3788 predictedDeepCCS 1.0 (2019) [M+H]+ 144.77437 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.88857 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Clostridium botulinum
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- metalloendopeptidase activity
- Gene Name
- bont/a
- Uniprot ID
- Q7B8V4
- Uniprot Name
- BoNT/A
- Molecular Weight
- 149424.555 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 21:26 / Updated at October 04, 2024 01:17