(2Z)-2-(Benzoylamino)-3-[4-(2-bromophenoxy)phenyl]acrylic acid
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Identification
- Generic Name
- (2Z)-2-(Benzoylamino)-3-[4-(2-bromophenoxy)phenyl]acrylic acid
- DrugBank Accession Number
- DB01720
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 438.271
Monoisotopic: 437.026270652 - Chemical Formula
- C22H16BrNO4
- Synonyms
- (2Z)-2-(benzoylamino)-3-[4-(2-bromophenoxy)phenyl]-2-propenoic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available HCV - 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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- 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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Bromodiphenyl ethers
- Alternative Parents
- N-acyl-alpha amino acids / Hippuric acids / Cinnamic acids / Diarylethers / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Secondary carboxylic acid amides show 8 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzamide / Benzoic acid or derivatives / Benzoyl / Bromobenzene / Bromodiphenyl ether / Carbonyl group show 25 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 639517-90-1
- InChI Key
- WLPJLQNKCJWAFL-RGEXLXHISA-N
- InChI
- InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
- IUPAC Name
- (2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid
- SMILES
- [H]N(\C(=C/C1=CC=C(OC2=CC=CC=C2Br)C=C1)C(O)=O)C(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1yvf
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 0.000356 mg/mL ALOGPS logP 4.72 ALOGPS logP 4.92 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 3.05 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.63 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 110.66 m3·mol-1 Chemaxon Polarizability 40.22 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.828 Blood Brain Barrier + 0.574 Caco-2 permeable - 0.5554 P-glycoprotein substrate Non-substrate 0.5884 P-glycoprotein inhibitor I Non-inhibitor 0.8469 P-glycoprotein inhibitor II Non-inhibitor 0.9743 Renal organic cation transporter Non-inhibitor 0.9295 CYP450 2C9 substrate Non-substrate 0.7695 CYP450 2D6 substrate Non-substrate 0.8462 CYP450 3A4 substrate Non-substrate 0.5549 CYP450 1A2 substrate Inhibitor 0.5922 CYP450 2C9 inhibitor Non-inhibitor 0.5539 CYP450 2D6 inhibitor Non-inhibitor 0.93 CYP450 2C19 inhibitor Non-inhibitor 0.8059 CYP450 3A4 inhibitor Non-inhibitor 0.579 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6399 Ames test Non AMES toxic 0.808 Carcinogenicity Non-carcinogens 0.8982 Biodegradation Not ready biodegradable 0.894 Rat acute toxicity 2.2503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9806 hERG inhibition (predictor II) Non-inhibitor 0.8674
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0304900000-46a53b0d59718c074754 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002o-3009400000-90fa09b4b2b1cc0d925c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1169400000-8488fb3f9e88570e7a1c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2094000000-ac415551334b2cb5ce0e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9153000000-8a4e7725572f44cc2daa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0w4r-9882100000-d5dcf21cca4dad35d5e2 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]- 187.74998 predictedDeepCCS 1.0 (2019) [M+H]+ 190.108 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.85631 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HCV
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26662
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327018.235 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51