NAV

(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine

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
3D
Similar Structures
Weight
Average: 375.4139
Monoisotopic: 375.154704033
Chemical Formula
C23H19F2N3
Synonyms
Not Available
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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
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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
PubChem Compound
5496989
PubChem Substance
46509157
ChemSpider
4593614
BindingDB
50078304
ChEMBL
CHEMBL42632
ZINC
ZINC000012503826
PDBe Ligand
UNN
PDB Entries
5std

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.000344 mg/mLALOGPS
logP5.24ALOGPS
logP5.71Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)19.07Chemaxon
pKa (Strongest Basic)3.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.81 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity108.09 m3·mol-1Chemaxon
Polarizability37.5 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.9633
Caco-2 permeable+0.688
P-glycoprotein substrateNon-substrate0.6906
P-glycoprotein inhibitor INon-inhibitor0.565
P-glycoprotein inhibitor IINon-inhibitor0.8145
Renal organic cation transporterNon-inhibitor0.8282
CYP450 2C9 substrateNon-substrate0.7976
CYP450 2D6 substrateNon-substrate0.8825
CYP450 3A4 substrateNon-substrate0.64
CYP450 1A2 substrateInhibitor0.9233
CYP450 2C9 inhibitorNon-inhibitor0.9187
CYP450 2D6 inhibitorNon-inhibitor0.8419
CYP450 2C19 inhibitorInhibitor0.872
CYP450 3A4 inhibitorInhibitor0.5399
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8313
Ames testAMES toxic0.9022
CarcinogenicityNon-carcinogens0.8976
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7441 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9577
hERG inhibition (predictor II)Non-inhibitor0.7658
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0029000000-a6cca7fa629505cd0f56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-0905000000-315048ad7d76b1463fd5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05r1-0927000000-37d5a529747fc1f0dd76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-0309000000-9eb0636cf9063be93ef0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-0933000000-95809905a456997d5242
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0913000000-d80d84c1d224351dc3d2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.07262
predicted
DeepCCS 1.0 (2019)
[M+H]+187.43062
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.93959
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52