Identification
- Generic Name
- (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
- DrugBank Accession Number
- DB07030
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID (DB07030)
- Weight
- Average: 364.737
Monoisotopic: 364.046213865 - Chemical Formula
- C16H13ClN2O6
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldose reductase 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.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 n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- N-benzylbenzamides
- Alternative Parents
- Chlorophenoxyacetates / 4-halobenzoic acids and derivatives / Nitrobenzenes / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Nitroaromatic compounds / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides show 12 more
- Substituents
- 4-halobenzoic acid or derivatives / Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoyl / C-nitro compound / Carbonyl group / Carboxamide group show 29 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VABIMMIJVWNHFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
- IUPAC Name
- 2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid
- SMILES
- OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16058630
- PubChem Substance
- 99443501
- ChemSpider
- 13438895
- BindingDB
- 16239
- ChEMBL
- CHEMBL241577
- ZINC
- ZINC000013137481
- PDBe Ligand
- 393
- PDB Entries
- 2ikj / 2pdc / 2pdj / 2pdp / 2pdu / 2pzn / 3m64 / 3mc5
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 0.00755 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.64 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.77 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 88.32 m3·mol-1 Chemaxon Polarizability 34.34 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 - 0.5313 Blood Brain Barrier + 0.7078 Caco-2 permeable - 0.5699 P-glycoprotein substrate Non-substrate 0.6473 P-glycoprotein inhibitor I Non-inhibitor 0.5592 P-glycoprotein inhibitor II Non-inhibitor 0.5545 Renal organic cation transporter Non-inhibitor 0.8982 CYP450 2C9 substrate Non-substrate 0.7944 CYP450 2D6 substrate Non-substrate 0.8388 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.6254 CYP450 2C9 inhibitor Inhibitor 0.6212 CYP450 2D6 inhibitor Non-inhibitor 0.7707 CYP450 2C19 inhibitor Inhibitor 0.6347 CYP450 3A4 inhibitor Non-inhibitor 0.592 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8543 Ames test AMES toxic 0.6897 Carcinogenicity Non-carcinogens 0.5218 Biodegradation Not ready biodegradable 0.9743 Rat acute toxicity 2.4494 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9305 hERG inhibition (predictor II) Non-inhibitor 0.6621
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- Molecular Weight
- 35853.125 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 21:18 / Updated at June 12, 2020 16:52