(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
Identification
- Generic Name
- (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
- DrugBank Accession Number
- DB08197
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime (DB08197)
- Weight
- Average: 363.3882
Monoisotopic: 363.149538428 - Chemical Formula
- C20H18FN5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- Quinazolinamines / Fluorobenzenes / Aminopyrimidines and derivatives / Aryl fluorides / Ketoximes / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organofluorides show 2 more
- Substituents
- 3-phenylpyridine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Diazanaphthalene / Fluorobenzene show 15 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
- KYIXUSLGFINPTC-WVFAEZDRSA-N
- InChI
- InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
- IUPAC Name
- (5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine
- SMILES
- [H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937132
- PubChem Substance
- 99444668
- ChemSpider
- 25058738
- ChEMBL
- CHEMBL1234416
- ZINC
- ZINC000039795246
- PDBe Ligand
- MOJ
- PDB Entries
- 3ft8
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 0.0177 mg/mL ALOGPS logP 2.87 ALOGPS logP 2.22 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.15 Chemaxon pKa (Strongest Basic) 4.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.28 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 101.47 m3·mol-1 Chemaxon Polarizability 37.06 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9949 Blood Brain Barrier + 0.9039 Caco-2 permeable - 0.5179 P-glycoprotein substrate Non-substrate 0.5496 P-glycoprotein inhibitor I Non-inhibitor 0.6525 P-glycoprotein inhibitor II Non-inhibitor 0.6118 Renal organic cation transporter Non-inhibitor 0.6639 CYP450 2C9 substrate Non-substrate 0.861 CYP450 2D6 substrate Non-substrate 0.8167 CYP450 3A4 substrate Non-substrate 0.5507 CYP450 1A2 substrate Inhibitor 0.6167 CYP450 2C9 inhibitor Non-inhibitor 0.6615 CYP450 2D6 inhibitor Non-inhibitor 0.6593 CYP450 2C19 inhibitor Inhibitor 0.5921 CYP450 3A4 inhibitor Non-inhibitor 0.8186 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5601 Ames test AMES toxic 0.5354 Carcinogenicity Non-carcinogens 0.7739 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7668 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9157 hERG inhibition (predictor II) Non-inhibitor 0.7438
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:29 / Updated at June 12, 2020 16:52