N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

Identification

Name
N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
Accession Number
DB08221
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: 449.4278
Monoisotopic: 449.146344838
Chemical Formula
C24H18F3N5O
InChI Key
NESXBRNDMQUVNG-UHFFFAOYSA-N
InChI
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
IUPAC Name
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
SMILES
CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAngiopoietin-1 receptorNot 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
16040281
PubChem Substance
99444692
ChemSpider
13168828
BindingDB
50207861
ChEMBL
CHEMBL245549
ZINC
ZINC000008582034
PDBe Ligand
MUH
PDB Entries
2osc

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 Solubility0.00188 mg/mLALOGPS
logP4.19ALOGPS
logP5.38ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.52ChemAxon
pKa (Strongest Basic)4.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.68 m3·mol-1ChemAxon
Polarizability43.95 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9792
Caco-2 permeable-0.5925
P-glycoprotein substrateNon-substrate0.7354
P-glycoprotein inhibitor INon-inhibitor0.5743
P-glycoprotein inhibitor IINon-inhibitor0.7098
Renal organic cation transporterNon-inhibitor0.919
CYP450 2C9 substrateNon-substrate0.742
CYP450 2D6 substrateNon-substrate0.8929
CYP450 3A4 substrateNon-substrate0.5805
CYP450 1A2 substrateInhibitor0.8613
CYP450 2C9 inhibitorInhibitor0.5696
CYP450 2D6 inhibitorNon-inhibitor0.9095
CYP450 2C19 inhibitorInhibitor0.7706
CYP450 3A4 inhibitorInhibitor0.7938
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7123
Ames testNon AMES toxic0.5937
CarcinogenicityNon-carcinogens0.828
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7587 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.5221
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
Pyridinylpyrimidines / Trifluoromethylbenzenes / Benzamides / Diaminotoluenes / Aniline and substituted anilines / Benzoyl derivatives / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides
show 9 more
Substituents
Benzanilide / Pyridinylpyrimidine / Trifluoromethylbenzene / Benzamide / Benzoic acid or derivatives / Diaminotoluene / Benzoyl / Aniline or substituted anilines / Toluene / Aminopyridine
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Angiopoietin-1 receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane receptor protein tyrosine kinase activity
Specific Function
Tyrosine-protein kinase that acts as cell-surface receptor for ANGPT1, ANGPT2 and ANGPT4 and regulates angiogenesis, endothelial cell survival, proliferation, migration, adhesion and cell spreading...
Gene Name
TEK
Uniprot ID
Q02763
Uniprot Name
Angiopoietin-1 receptor
Molecular Weight
125829.005 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 15:29 / Updated on March 01, 2020 20:13

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