Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
- DrugBank Accession Number
- DB08082
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE (DB08082)
- Weight
- Average: 199.634
Monoisotopic: 199.040006276 - Chemical Formula
- C9H10ClNO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] B 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 4-halobenzoic acids and derivatives
- Alternative Parents
- Benzamides / N-acylethanolamines / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Secondary carboxylic acid amides / Primary alcohols / Organopnictogen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- 4-halobenzoic acid or derivatives / Alcohol / Alkanolamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9CYV9RP6X6
- CAS number
- Not Available
- InChI Key
- GBARCMIFTACERW-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
- IUPAC Name
- 4-chloro-N-(2-hydroxyethyl)benzamide
- SMILES
- OCCNC(=O)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 233979
- PubChem Substance
- 99444553
- ChemSpider
- 204046
- ChEMBL
- CHEMBL1233960
- ZINC
- ZINC000001665476
- PDBe Ligand
- LAZ
- PDB Entries
- 1ojc / 7fng / 7h8v
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 1.4 mg/mL ALOGPS logP 1.05 ALOGPS logP 0.96 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 14.66 Chemaxon pKa (Strongest Basic) -0.92 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 3 Chemaxon Refractivity 51.13 m3·mol-1 Chemaxon Polarizability 20 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 + 0.97 Blood Brain Barrier + 0.9675 Caco-2 permeable + 0.6554 P-glycoprotein substrate Non-substrate 0.6586 P-glycoprotein inhibitor I Non-inhibitor 0.9356 P-glycoprotein inhibitor II Non-inhibitor 0.9765 Renal organic cation transporter Non-inhibitor 0.8206 CYP450 2C9 substrate Non-substrate 0.8189 CYP450 2D6 substrate Non-substrate 0.7835 CYP450 3A4 substrate Non-substrate 0.6697 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Inhibitor 0.7996 CYP450 2D6 inhibitor Inhibitor 0.5622 CYP450 2C19 inhibitor Inhibitor 0.8832 CYP450 3A4 inhibitor Non-inhibitor 0.9028 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8419 Ames test Non AMES toxic 0.6296 Carcinogenicity Non-carcinogens 0.8215 Biodegradation Not ready biodegradable 0.6001 Rat acute toxicity 2.0643 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9275 hERG inhibition (predictor II) Non-inhibitor 0.8386
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-1900000000-dbd51791c04c45d571cb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1940000000-d7c9a18651c97bdc2dd5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udr-1900000000-c4ae9ddb9f0ad6d386e6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-5900000000-e9631fd50e61b21f7fef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9300000000-0411b287dd56f06d7b2e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-2472fd4fd8feca18a105 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9000000000-b9f733f5a9e8c9f2f65f 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]- 137.98048 predictedDeepCCS 1.0 (2019) [M+H]+ 141.76848 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.96297 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amines such as neurotransmitters, and exogenous amines including the tertiary amine, neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), with concomitant reduction of oxygen to hydrogen peroxide and participates in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924). Preferentially degrades benzylamine and phenylethylamine (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924)
- Specific Function
- Aliphatic amine oxidase activity
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 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 21:28 / Updated at June 12, 2020 16:52