6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE
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Identification
- Generic Name
- 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE
- DrugBank Accession Number
- DB07612
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 360.3762
Monoisotopic: 360.156181243 - Chemical Formula
- C19H19F3N4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 12 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
- XQKJVNGGVLHNLA-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
- IUPAC Name
- 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
- SMILES
- CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288016
- PubChem Substance
- 99444083
- ChemSpider
- 4450261
- BindingDB
- 7001
- ChEMBL
- CHEMBL278894
- ZINC
- ZINC000014945742
- PDBe Ligand
- D23
- PDB Entries
- 2b53
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 0.00292 mg/mL ALOGPS logP 5.03 ALOGPS logP 4.98 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 18.54 Chemaxon pKa (Strongest Basic) 3.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.58 m3·mol-1 Chemaxon Polarizability 35.95 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9373 Caco-2 permeable + 0.5422 P-glycoprotein substrate Non-substrate 0.6005 P-glycoprotein inhibitor I Non-inhibitor 0.7359 P-glycoprotein inhibitor II Inhibitor 0.583 Renal organic cation transporter Non-inhibitor 0.9039 CYP450 2C9 substrate Non-substrate 0.8697 CYP450 2D6 substrate Non-substrate 0.8046 CYP450 3A4 substrate Non-substrate 0.5254 CYP450 1A2 substrate Inhibitor 0.8986 CYP450 2C9 inhibitor Non-inhibitor 0.7061 CYP450 2D6 inhibitor Non-inhibitor 0.7436 CYP450 2C19 inhibitor Inhibitor 0.647 CYP450 3A4 inhibitor Non-inhibitor 0.5066 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5506 Ames test Non AMES toxic 0.5722 Carcinogenicity Non-carcinogens 0.8365 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6665 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9957 hERG inhibition (predictor II) Non-inhibitor 0.5291
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zfs-3069000000-2495549cc821af171aa7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-3db905193dc395af0298 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-2a1457b731f782aa74db Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0019000000-e913c06bd38def635acf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-9986f922c7990c9677cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ti-1095000000-097ff5e7084c931d84bc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pbi-0069000000-5a7258d9256d46484716 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]- 184.35985 predictedDeepCCS 1.0 (2019) [M+H]+ 186.71785 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.51799 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:24 / Updated at June 12, 2020 16:52