2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID
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Identification
- Generic Name
- 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID
- DrugBank Accession Number
- DB08402
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 404.204
Monoisotopic: 403.012661269 - Chemical Formula
- C18H11Cl2N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma Not Available Humans UNuclear receptor coactivator 2 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Diarylethers / 4-halobenzoic acids and derivatives / 2-halobenzoic acids and derivatives / Benzoic acids / Benzamides / Benzoyl derivatives / Dichlorobenzenes / Phenoxy compounds / Phenol ethers / Aryl chlorides show 13 more
- Substituents
- 1,3-dichlorobenzene / 2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzanilide / Benzoic acid show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organochlorine compound, amidobenzoic acid, aryloxypyrimidine (CHEBI:47621)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VNDRRWBKNSHALL-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
- IUPAC Name
- 2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid
- SMILES
- OC(=O)C1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC(OC2=NC=CC=N2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289162
- PubChem Substance
- 99444873
- ChemSpider
- 4451178
- ChEMBL
- CHEMBL1204498
- ZINC
- ZINC000012358153
- PDBe Ligand
- PLB
- PDB Entries
- 1wm0 / 2q6s / 3dzu
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 0.0128 mg/mL ALOGPS logP 3.28 ALOGPS logP 4.84 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.28 Chemaxon pKa (Strongest Basic) 0.97 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 101.31 m3·mol-1 Chemaxon Polarizability 37.66 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5491 Blood Brain Barrier + 0.7588 Caco-2 permeable - 0.6468 P-glycoprotein substrate Non-substrate 0.7676 P-glycoprotein inhibitor I Non-inhibitor 0.8796 P-glycoprotein inhibitor II Non-inhibitor 0.9281 Renal organic cation transporter Non-inhibitor 0.9211 CYP450 2C9 substrate Non-substrate 0.7293 CYP450 2D6 substrate Non-substrate 0.8762 CYP450 3A4 substrate Non-substrate 0.6154 CYP450 1A2 substrate Non-inhibitor 0.5876 CYP450 2C9 inhibitor Non-inhibitor 0.9334 CYP450 2D6 inhibitor Non-inhibitor 0.8928 CYP450 2C19 inhibitor Non-inhibitor 0.8655 CYP450 3A4 inhibitor Non-inhibitor 0.8681 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7005 Ames test Non AMES toxic 0.9017 Carcinogenicity Non-carcinogens 0.8647 Biodegradation Not ready biodegradable 0.9626 Rat acute toxicity 2.0475 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9565 hERG inhibition (predictor II) Non-inhibitor 0.8232
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-1911000000-44bdfeb2ddb88ffe0b5f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0900400000-feeaa748dbe395697f82 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0227900000-165f47e6945e2895d527 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0309200000-9a975da1fd194d810628 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f8a-7119100000-370e6ecc225543292b1c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fmi-0739000000-f7512417cb7abf9888db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-134b6e535a0e7b620916 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]- 187.86916 predictedDeepCCS 1.0 (2019) [M+H]+ 190.22716 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.8318 predictedDeepCCS 1.0 (2019)
Targets
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- 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]
2. DetailsNuclear receptor coactivator 2
- 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]
3. DetailsRetinoic acid receptor RXR-alpha
- 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 21:31 / Updated at June 12, 2020 16:52