3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Identification

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Name
3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Accession Number
DB06925
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 422.4025
Monoisotopic: 422.135445801
Chemical Formula
C23H17F3N4O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase LckNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
15991573
PubChem Substance
99443396
ChemSpider
13122508
BindingDB
14949
ChEMBL
CHEMBL385937
HET
242
PDB Entries
2ofv

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.000988 mg/mLALOGPS
logP4.34ALOGPS
logP5.41ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)11.49ChemAxon
pKa (Strongest Basic)4.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.9 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.13 m3·mol-1ChemAxon
Polarizability42.03 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9385
Caco-2 permeable-0.5594
P-glycoprotein substrateNon-substrate0.6794
P-glycoprotein inhibitor INon-inhibitor0.6276
P-glycoprotein inhibitor IINon-inhibitor0.6466
Renal organic cation transporterNon-inhibitor0.891
CYP450 2C9 substrateNon-substrate0.8428
CYP450 2D6 substrateNon-substrate0.8802
CYP450 3A4 substrateNon-substrate0.5522
CYP450 1A2 substrateInhibitor0.7849
CYP450 2C9 inhibitorNon-inhibitor0.6034
CYP450 2D6 inhibitorNon-inhibitor0.8123
CYP450 2C19 inhibitorNon-inhibitor0.5708
CYP450 3A4 inhibitorNon-inhibitor0.8844
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5314
Ames testNon AMES toxic0.5524
CarcinogenicityNon-carcinogens0.8642
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.8955 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.998
hERG inhibition (predictor II)Non-inhibitor0.5129
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzanilide / Quinazolinamine / Diazanaphthalene / Trifluoromethylbenzene / Quinazoline / Benzamide / Benzoic acid or derivatives / P-toluamide / Toluamide / Benzoyl
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on September 02, 2019 18:27