{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol
Identification
- Generic Name
- {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol
- DrugBank Accession Number
- DB02848
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol (DB02848)
- Weight
- Average: 422.5
Monoisotopic: 422.14126128 - Chemical Formula
- C22H22N4O3S
- 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 UFructose-1,6-bisphosphatase 1 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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Aniline and substituted anilines / Aminopyrimidines and derivatives / Alkyl aryl ethers / 2,4-disubstituted thiazoles / Imidolactams / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 2 more
- Substituents
- 2,4-disubstituted 1,3-thiazole / Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZJESXGUODSBHSK-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
- IUPAC Name
- (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
- SMILES
- CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5740
- PubChem Substance
- 46505789
- ChemSpider
- 5538
- BindingDB
- 50117957
- ChEMBL
- CHEMBL123678
- ZINC
- ZINC000002047838
- PDBe Ligand
- PFE
- PDB Entries
- 1kz8
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 0.00312 mg/mL ALOGPS logP 4.37 ALOGPS logP 3.86 ChemAxon logS -5.1 ALOGPS pKa (Strongest Acidic) 13.63 ChemAxon pKa (Strongest Basic) 4.61 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 89.39 Å2 ChemAxon Rotatable Bond Count 8 ChemAxon Refractivity 116.14 m3·mol-1 ChemAxon Polarizability 46.55 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9941 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.5922 P-glycoprotein substrate Substrate 0.5333 P-glycoprotein inhibitor I Non-inhibitor 0.8391 P-glycoprotein inhibitor II Non-inhibitor 0.5243 Renal organic cation transporter Non-inhibitor 0.8132 CYP450 2C9 substrate Non-substrate 0.7325 CYP450 2D6 substrate Non-substrate 0.788 CYP450 3A4 substrate Non-substrate 0.5917 CYP450 1A2 substrate Inhibitor 0.7812 CYP450 2C9 inhibitor Inhibitor 0.7925 CYP450 2D6 inhibitor Non-inhibitor 0.6198 CYP450 2C19 inhibitor Inhibitor 0.8124 CYP450 3A4 inhibitor Inhibitor 0.8319 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9461 Ames test AMES toxic 0.5873 Carcinogenicity Non-carcinogens 0.829 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.3582 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9808 hERG inhibition (predictor II) Non-inhibitor 0.5778
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
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Monosaccharide binding
- Specific Function
- Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
- Gene Name
- FBP1
- Uniprot ID
- P09467
- Uniprot Name
- Fructose-1,6-bisphosphatase 1
- Molecular Weight
- 36842.145 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52