(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine
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Identification
- Generic Name
- (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine
- DrugBank Accession Number
- DB03678
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 375.4139
Monoisotopic: 375.154704033 - Chemical Formula
- C23H19F2N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Quinazolinamines / Amphetamines and derivatives / Phenylpropanes / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- Amine / Aminopyrimidine / Amphetamine or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Diazanaphthalene / Diphenylmethane / Heteroaromatic compound show 14 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
- WVGZKPGUHOZIJQ-HNNXBMFYSA-N
- InChI
- InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
- IUPAC Name
- N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine
- SMILES
- C[C@H](NC1=NC=NC2=C1C=C(F)C(F)=C2)C(C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5496989
- PubChem Substance
- 46509157
- ChemSpider
- 4593614
- BindingDB
- 50078304
- ChEMBL
- CHEMBL42632
- ZINC
- ZINC000012503826
- PDBe Ligand
- UNN
- PDB Entries
- 5std
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 0.000344 mg/mL ALOGPS logP 5.24 ALOGPS logP 5.71 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 19.07 Chemaxon pKa (Strongest Basic) 3.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.81 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.09 m3·mol-1 Chemaxon Polarizability 37.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9939 Blood Brain Barrier + 0.9633 Caco-2 permeable + 0.688 P-glycoprotein substrate Non-substrate 0.6906 P-glycoprotein inhibitor I Non-inhibitor 0.565 P-glycoprotein inhibitor II Non-inhibitor 0.8145 Renal organic cation transporter Non-inhibitor 0.8282 CYP450 2C9 substrate Non-substrate 0.7976 CYP450 2D6 substrate Non-substrate 0.8825 CYP450 3A4 substrate Non-substrate 0.64 CYP450 1A2 substrate Inhibitor 0.9233 CYP450 2C9 inhibitor Non-inhibitor 0.9187 CYP450 2D6 inhibitor Non-inhibitor 0.8419 CYP450 2C19 inhibitor Inhibitor 0.872 CYP450 3A4 inhibitor Inhibitor 0.5399 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8313 Ames test AMES toxic 0.9022 Carcinogenicity Non-carcinogens 0.8976 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7441 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9577 hERG inhibition (predictor II) Non-inhibitor 0.7658
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-a6cca7fa629505cd0f56 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-0905000000-315048ad7d76b1463fd5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05r1-0927000000-37d5a529747fc1f0dd76 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xu-0309000000-9eb0636cf9063be93ef0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gc0-0933000000-95809905a456997d5242 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0913000000-d80d84c1d224351dc3d2 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]- 185.07262 predictedDeepCCS 1.0 (2019) [M+H]+ 187.43062 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.93959 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52