Identification
- Generic Name
- 2-chloro-5-nitro-N-phenylbenzamide
- DrugBank Accession Number
- DB07863
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-chloro-5-nitro-N-phenylbenzamide (DB07863)
- Weight
- Average: 276.675
Monoisotopic: 276.030169871 - Chemical Formula
- C13H9ClN2O3
- 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 UNuclear receptor coactivator 2 Not Available Humans UPeroxisome proliferator-activated receptor gamma Not Available Humans URetinoic acid receptor RXR-alpha 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Chlorobenzenes / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Carboximidic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides show 3 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / C-nitro compound / Carboximidic acid / Carboximidic acid derivative / Chlorobenzene / Halobenzene / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- benzamides (CHEBI:79993)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UM18UZV2YD
- CAS number
- Not Available
- InChI Key
- DNTSIBUQMRRYIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
- IUPAC Name
- 2-chloro-5-nitro-N-phenylbenzamide
- SMILES
- [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15627
- PubChem Compound
- 644213
- PubChem Substance
- 99444334
- ChemSpider
- 559235
- BindingDB
- 55936
- ChEBI
- 79993
- ChEMBL
- CHEMBL375270
- ZINC
- ZINC000000039173
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- GW9
- PDB Entries
- 3b0r / 3e00 / 6avi / 6kyp / 6l36 / 6l37 / 6l38 / 6md1 / 6md2
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 0.00501 mg/mL ALOGPS logP 3.39 ALOGPS logP 3.61 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 13.48 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.24 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 72.72 m3·mol-1 Chemaxon Polarizability 26.21 Å3 Chemaxon Number of Rings 2 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 + 0.9751 Blood Brain Barrier + 0.9783 Caco-2 permeable + 0.6324 P-glycoprotein substrate Non-substrate 0.8448 P-glycoprotein inhibitor I Non-inhibitor 0.8389 P-glycoprotein inhibitor II Non-inhibitor 0.9559 Renal organic cation transporter Non-inhibitor 0.9029 CYP450 2C9 substrate Non-substrate 0.7612 CYP450 2D6 substrate Non-substrate 0.865 CYP450 3A4 substrate Substrate 0.5355 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Inhibitor 0.7355 CYP450 2C19 inhibitor Inhibitor 0.9253 CYP450 3A4 inhibitor Non-inhibitor 0.6655 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8558 Ames test AMES toxic 0.7832 Carcinogenicity Carcinogens 0.6076 Biodegradation Not ready biodegradable 0.9798 Rat acute toxicity 2.0957 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9418 hERG inhibition (predictor II) Non-inhibitor 0.8793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available LC-MS/MS Spectrum - LC-ESI-qTof , Positive LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-0a4i-3930000000-98176efec89b70f91a6c
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to ...
- Gene Name
- NCOA2
- Uniprot ID
- Q15596
- Uniprot Name
- Nuclear receptor coactivator 2
- Molecular Weight
- 159155.645 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
- Gene Name
- RXRA
- Uniprot ID
- P19793
- Uniprot Name
- Retinoic acid receptor RXR-alpha
- Molecular Weight
- 50810.835 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