(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Star0
Identification
- Generic Name
- (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
- DrugBank Accession Number
- DB08564
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 426.31
Monoisotopic: 425.085122934 - Chemical Formula
- C20H20BrN5O
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src 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 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 / N-arylamides / Aminopyrimidines and derivatives / Bromobenzenes / Imidolactams / Aryl bromides / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives show 7 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene show 23 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
- ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
- InChI
- InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
- IUPAC Name
- (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
- SMILES
- CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5328969
- PubChem Substance
- 99445035
- ChemSpider
- 4486131
- BindingDB
- 4583
- ChEMBL
- CHEMBL94061
- ZINC
- ZINC000001494103
- PDBe Ligand
- SR2
- PDB Entries
- 2qlq / 2qq7
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 0.0117 mg/mL ALOGPS logP 3.81 ALOGPS logP 4.04 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 14.36 Chemaxon pKa (Strongest Basic) 8.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.15 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 113.91 m3·mol-1 Chemaxon Polarizability 42.29 Å3 Chemaxon Number of Rings 3 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 + 0.9894 Blood Brain Barrier + 0.9339 Caco-2 permeable - 0.5631 P-glycoprotein substrate Substrate 0.6278 P-glycoprotein inhibitor I Inhibitor 0.5245 P-glycoprotein inhibitor II Inhibitor 0.8695 Renal organic cation transporter Non-inhibitor 0.679 CYP450 2C9 substrate Non-substrate 0.8218 CYP450 2D6 substrate Non-substrate 0.7388 CYP450 3A4 substrate Substrate 0.6934 CYP450 1A2 substrate Inhibitor 0.7907 CYP450 2C9 inhibitor Non-inhibitor 0.645 CYP450 2D6 inhibitor Non-inhibitor 0.6552 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Inhibitor 0.6422 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9155 Ames test Non AMES toxic 0.5934 Carcinogenicity Non-carcinogens 0.8681 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7684 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9824 hERG inhibition (predictor II) Inhibitor 0.5865
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0009700000-e84ebc35842d093620a7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0c00-1009600000-140891f94cdcff5e086f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-1009100000-2f1d9a68906722e8c1bb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-6019100000-9a9555a2a1ce8d3be0ee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-046r-2119300000-729aafaef1bb2c9c8fe3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9138000000-b2249990ef49ef5e2624 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]- 191.35576 predictedDeepCCS 1.0 (2019) [M+H]+ 193.88588 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.04704 predictedDeepCCS 1.0 (2019)
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
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 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 21:32 / Updated at June 12, 2020 16:52