2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
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Identification
- Generic Name
- 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
- DrugBank Accession Number
- DB08657
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 482.535
Monoisotopic: 482.083094474 - Chemical Formula
- C21H18N6O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrans-2-enoyl-ACP reductase II Not Available Streptococcus pneumoniae - 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Phenoxyacetic acid derivatives / Diarylthioethers / Phenoxy compounds / Phenol ethers / Imidazolyl carboxylic acids and derivatives / 2,5-disubstituted thiazoles / Alkyl aryl ethers / Pyridines and derivatives / Heteroaromatic compounds / Ureas show 9 more
- Substituents
- 2,5-disubstituted 1,3-thiazole / 4-phenylimidazole / 5-phenylimidazole / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SSXCWVOQWRUMGN-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
- IUPAC Name
- 2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
- SMILES
- OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17758816
- PubChem Substance
- 99445128
- ChemSpider
- 21378486
- ChEMBL
- CHEMBL1206212
- ZINC
- ZINC000024952251
- PDBe Ligand
- TUI
- PDB Entries
- 2z6j
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 0.00247 mg/mL ALOGPS logP 2.71 ALOGPS logP 1.75 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 3.58 Chemaxon pKa (Strongest Basic) 5.19 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.12 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 123.38 m3·mol-1 Chemaxon Polarizability 49.17 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7982 Blood Brain Barrier + 0.6025 Caco-2 permeable - 0.6831 P-glycoprotein substrate Substrate 0.5647 P-glycoprotein inhibitor I Non-inhibitor 0.9121 P-glycoprotein inhibitor II Non-inhibitor 0.9583 Renal organic cation transporter Non-inhibitor 0.8378 CYP450 2C9 substrate Non-substrate 0.7648 CYP450 2D6 substrate Non-substrate 0.7981 CYP450 3A4 substrate Non-substrate 0.6335 CYP450 1A2 substrate Non-inhibitor 0.6526 CYP450 2C9 inhibitor Non-inhibitor 0.5244 CYP450 2D6 inhibitor Non-inhibitor 0.8233 CYP450 2C19 inhibitor Non-inhibitor 0.5469 CYP450 3A4 inhibitor Non-inhibitor 0.5595 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.63 Ames test Non AMES toxic 0.6085 Carcinogenicity Non-carcinogens 0.8117 Biodegradation Not ready biodegradable 0.9892 Rat acute toxicity 2.3431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.992 hERG inhibition (predictor II) Non-inhibitor 0.7038
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-da996edf2edb99ef71fc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9021200000-590b5b9838b20ec0e8b2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00li-0010900000-030166c9074dda3e436a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3910100000-64d74f0bbde865b0f9fe Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05nb-0945800000-3194b6123e721b002d23 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-2920000000-ad8dc70fb9628af2630d 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]- 202.94075 predictedDeepCCS 1.0 (2019) [M+H]+ 205.29875 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.39188 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrans-2-enoyl-ACP reductase II
- Kind
- Protein
- Organism
- Streptococcus pneumoniae
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Not Available
- Gene Name
- fabK
- Uniprot ID
- Q9FBC5
- Uniprot Name
- Putative enoyl-(Acyl-carrier-protein) reductase II
- Molecular Weight
- 34177.095 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 21:33 / Updated at June 12, 2020 16:52