(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE
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Identification
- Generic Name
- (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE
- DrugBank Accession Number
- DB07819
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 197.618
Monoisotopic: 197.024356212 - Chemical Formula
- C9H8ClNO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBotulinum neurotoxin type A Not Available Clostridium botulinum 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
- 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 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 / Chlorobenzenes / Aryl chlorides / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carbonyl group / Carboxylic acid derivative / Chlorobenzene / Cinnamic acid or derivatives / Halobenzene / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YPYUWBDOEMPXSK-ZZXKWVIFSA-N
- InChI
- InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
- IUPAC Name
- (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
- SMILES
- ONC(=O)\C=C\C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11694089
- PubChem Substance
- 99444290
- ChemSpider
- 9868814
- BindingDB
- 23295
- ChEMBL
- CHEMBL1232971
- ZINC
- ZINC000012583773
- PDBe Ligand
- GB5
- PDB Entries
- 2ilp
Clinical Trials
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 0.195 mg/mL ALOGPS logP 1.65 ALOGPS logP 1.93 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 9.56 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 51.45 m3·mol-1 Chemaxon Polarizability 19.23 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 + 0.9956 Blood Brain Barrier + 0.9899 Caco-2 permeable + 0.5756 P-glycoprotein substrate Non-substrate 0.866 P-glycoprotein inhibitor I Non-inhibitor 0.9409 P-glycoprotein inhibitor II Non-inhibitor 0.9835 Renal organic cation transporter Non-inhibitor 0.9249 CYP450 2C9 substrate Non-substrate 0.8369 CYP450 2D6 substrate Non-substrate 0.8446 CYP450 3A4 substrate Non-substrate 0.5946 CYP450 1A2 substrate Non-inhibitor 0.5716 CYP450 2C9 inhibitor Non-inhibitor 0.8316 CYP450 2D6 inhibitor Non-inhibitor 0.8365 CYP450 2C19 inhibitor Non-inhibitor 0.7072 CYP450 3A4 inhibitor Non-inhibitor 0.8872 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7936 Ames test AMES toxic 0.6785 Carcinogenicity Non-carcinogens 0.5174 Biodegradation Not ready biodegradable 0.9823 Rat acute toxicity 2.2111 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9853 hERG inhibition (predictor II) Non-inhibitor 0.9436
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014r-0900000000-7379c0bd3576a9ac704a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-26e2a5ba0a531961cea5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-4900000000-ea5875580d37850116fb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9100000000-c1619a7d3641cc189804 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0900000000-c0480cf10f430463e78b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9000000000-d5de66813668c0d26855 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-b53626a80b9aa81c55c1 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]- 139.161 predictedDeepCCS 1.0 (2019) [M+H]+ 141.55656 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.5649 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBotulinum neurotoxin type A
- Kind
- Protein
- Organism
- Clostridium botulinum
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Inhibits acetylcholine release. The botulinum toxin binds with high affinity to peripheral neuronal presynaptic membrane to the secretory vesicle protein SV2. It binds directly to the largest lumin...
- Gene Name
- botA
- Uniprot ID
- P10845
- Uniprot Name
- Botulinum neurotoxin type A
- Molecular Weight
- 149452.615 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]
2. DetailsBoNT/A
- Kind
- Protein
- Organism
- Clostridium botulinum
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- 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 June 12, 2020 16:52