Identification
- Generic Name
- 4-(2-amino-1,3-thiazol-4-yl)phenol
- DrugBank Accession Number
- DB07292
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-amino-1,3-thiazol-4-yl)phenol (DB07292)
- Weight
- Average: 192.238
Monoisotopic: 192.035733578 - Chemical Formula
- C9H8N2OS
- 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 ULeukotriene A-4 hydrolase 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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- 2,4-disubstituted thiazoles
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1,3-thiazol-2-amine / 1-hydroxy-2-unsubstituted benzenoid / 2,4-disubstituted 1,3-thiazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MLP0GI2196
- CAS number
- Not Available
- InChI Key
- QGSJYYIRAFRPIT-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
- IUPAC Name
- 4-(2-amino-1,3-thiazol-4-yl)phenol
- SMILES
- NC1=NC(=CS1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 346926
- PubChem Substance
- 99443763
- ChemSpider
- 307794
- BindingDB
- 50293592
- ChEMBL
- CHEMBL483790
- ZINC
- ZINC000016951624
- PDBe Ligand
- 92G
- PDB Entries
- 3fu3
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 1.36 mg/mL ALOGPS logP 1.94 ALOGPS logP 2.22 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 9.46 ChemAxon pKa (Strongest Basic) 4.08 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 59.14 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 52.19 m3·mol-1 ChemAxon Polarizability 19.65 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 + 0.9804 Blood Brain Barrier + 0.8898 Caco-2 permeable - 0.5661 P-glycoprotein substrate Non-substrate 0.8198 P-glycoprotein inhibitor I Non-inhibitor 0.9782 P-glycoprotein inhibitor II Non-inhibitor 0.9272 Renal organic cation transporter Non-inhibitor 0.886 CYP450 2C9 substrate Non-substrate 0.834 CYP450 2D6 substrate Non-substrate 0.8442 CYP450 3A4 substrate Non-substrate 0.7991 CYP450 1A2 substrate Inhibitor 0.8305 CYP450 2C9 inhibitor Non-inhibitor 0.6001 CYP450 2D6 inhibitor Non-inhibitor 0.8149 CYP450 2C19 inhibitor Inhibitor 0.5471 CYP450 3A4 inhibitor Non-inhibitor 0.7081 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.76 Ames test AMES toxic 0.79 Carcinogenicity Non-carcinogens 0.8669 Biodegradation Not ready biodegradable 0.9658 Rat acute toxicity 2.3693 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9551 hERG inhibition (predictor II) Non-inhibitor 0.9159
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
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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 21:20 / Updated at June 12, 2020 16:52