3-Methoxybenzamide
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Identification
- Generic Name
- 3-Methoxybenzamide
- DrugBank Accession Number
- DB03073
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 151.1626
Monoisotopic: 151.063328537 - Chemical Formula
- C8H9NO2
- Synonyms
- m-Anisamide
- m-Methoxybenzamide
- External IDs
- NSC-209527
- NSC-28589
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Methoxybenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M8502TLK98
- CAS number
- 5813-86-5
- InChI Key
- VKPLPDIMEREJJF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
- IUPAC Name
- 3-methoxybenzamide
- SMILES
- COC1=CC(=CC=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 98487
- PubChem Substance
- 46508871
- ChemSpider
- 88942
- BindingDB
- 50106188
- ChEMBL
- CHEMBL123978
- ZINC
- ZINC000004521662
- PDBe Ligand
- 3MB
- PDB Entries
- 3pax
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 4.58 mg/mL ALOGPS logP 0.64 ALOGPS logP 0.67 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 14.16 Chemaxon pKa (Strongest Basic) -0.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.6 m3·mol-1 Chemaxon Polarizability 15.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.984 Caco-2 permeable + 0.8067 P-glycoprotein substrate Non-substrate 0.835 P-glycoprotein inhibitor I Non-inhibitor 0.975 P-glycoprotein inhibitor II Non-inhibitor 0.9919 Renal organic cation transporter Non-inhibitor 0.8658 CYP450 2C9 substrate Non-substrate 0.8161 CYP450 2D6 substrate Substrate 0.7109 CYP450 3A4 substrate Non-substrate 0.5512 CYP450 1A2 substrate Non-inhibitor 0.7675 CYP450 2C9 inhibitor Non-inhibitor 0.9785 CYP450 2D6 inhibitor Non-inhibitor 0.965 CYP450 2C19 inhibitor Non-inhibitor 0.967 CYP450 3A4 inhibitor Non-inhibitor 0.8813 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.94 Ames test Non AMES toxic 0.5964 Carcinogenicity Non-carcinogens 0.8685 Biodegradation Ready biodegradable 0.8084 Rat acute toxicity 2.1222 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9826 hERG inhibition (predictor II) Non-inhibitor 0.9678
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zgi-2900000000-2ab8f1421f997ce8489b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9700000000-0ce467038c6abfacca2d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-1e48d3cfbaeebc3853e0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053u-4900000000-0ae669fff72e998e10f1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9500000000-41293657857678b18fdb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-44ce0ca8198ec7e5e9c6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zi0-9500000000-dbe34041e8f607984db3 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]- 135.0936896 predictedDarkChem Lite v0.1.0 [M-H]- 135.1368896 predictedDarkChem Lite v0.1.0 [M-H]- 133.696 predictedDeepCCS 1.0 (2019) [M+H]+ 135.7962896 predictedDarkChem Lite v0.1.0 [M+H]+ 135.9838896 predictedDarkChem Lite v0.1.0 [M+H]+ 136.04926 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.0178896 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.3105896 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.93114 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPoly [ADP-ribose] polymerase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP1
- Uniprot ID
- P09874
- Uniprot Name
- Poly [ADP-ribose] polymerase 1
- Molecular Weight
- 113082.945 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52