Identification
- Generic Name
- 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
- DrugBank Accession Number
- DB06925
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE (DB06925)
- Weight
- Average: 422.4025
Monoisotopic: 422.135445801 - Chemical Formula
- C23H17F3N4O
- 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 UTyrosine-protein kinase Lck 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 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
- Quinazolinamines / Trifluoromethylbenzenes / p-Toluamides / Benzamides / Benzoyl derivatives / Aminopyrimidines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzanilide / Benzoic acid or derivatives show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T52FE17W1Y
- CAS number
- Not Available
- InChI Key
- YEIASMOUYNOXGA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
- IUPAC Name
- 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
- SMILES
- CC1=CC=C(C=C1C1=CC=C2N=C(N)N=CC2=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15991573
- PubChem Substance
- 99443396
- ChemSpider
- 13122508
- BindingDB
- 14949
- ChEMBL
- CHEMBL385937
- ZINC
- ZINC000014957108
- PDBe Ligand
- 242
- PDB Entries
- 2ofv
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 0.000988 mg/mL ALOGPS logP 4.34 ALOGPS logP 5.41 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 15.52 Chemaxon pKa (Strongest Basic) 4.04 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.9 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.13 m3·mol-1 Chemaxon Polarizability 42.03 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9385 Caco-2 permeable - 0.5594 P-glycoprotein substrate Non-substrate 0.6794 P-glycoprotein inhibitor I Non-inhibitor 0.6276 P-glycoprotein inhibitor II Non-inhibitor 0.6466 Renal organic cation transporter Non-inhibitor 0.891 CYP450 2C9 substrate Non-substrate 0.8428 CYP450 2D6 substrate Non-substrate 0.8802 CYP450 3A4 substrate Non-substrate 0.5522 CYP450 1A2 substrate Inhibitor 0.7849 CYP450 2C9 inhibitor Non-inhibitor 0.6034 CYP450 2D6 inhibitor Non-inhibitor 0.8123 CYP450 2C19 inhibitor Non-inhibitor 0.5708 CYP450 3A4 inhibitor Non-inhibitor 0.8844 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5314 Ames test Non AMES toxic 0.5524 Carcinogenicity Non-carcinogens 0.8642 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8955 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.998 hERG inhibition (predictor II) Non-inhibitor 0.5129
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
- Sh2 domain binding
- Specific Function
- Non-receptor tyrosine-protein kinase that plays an essential role in the selection and maturation of developing T-cells in the thymus and in the function of mature T-cells. Plays a key role in T-ce...
- Gene Name
- LCK
- Uniprot ID
- P06239
- Uniprot Name
- Tyrosine-protein kinase Lck
- Molecular Weight
- 58000.15 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 21:17 / Updated at June 12, 2020 16:52