5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

Identification

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Name
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
Accession Number
DB07970
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: 414.3805
Monoisotopic: 414.130360423
Chemical Formula
C21H17F3N4O2
InChI Key
SAAYRHKJHDIDPH-UHFFFAOYSA-N
InChI
InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
IUPAC Name
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
SMILES
CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEphrin type-A receptor 7Not 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
24875320
PubChem Substance
99444441
ChemSpider
24620458
BindingDB
50297825
ChEBI
91325
ChEMBL
CHEMBL552425
HET
IHZ
PDB Entries
3dko

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 Solubility0.00228 mg/mLALOGPS
logP3.29ALOGPS
logP3.53ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.55ChemAxon
pKa (Strongest Basic)3.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.11 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.01 m3·mol-1ChemAxon
Polarizability38.81 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9856
Blood Brain Barrier+0.9729
Caco-2 permeable-0.5754
P-glycoprotein substrateNon-substrate0.7213
P-glycoprotein inhibitor INon-inhibitor0.6857
P-glycoprotein inhibitor IINon-inhibitor0.9445
Renal organic cation transporterNon-inhibitor0.9098
CYP450 2C9 substrateNon-substrate0.8478
CYP450 2D6 substrateNon-substrate0.88
CYP450 3A4 substrateNon-substrate0.6362
CYP450 1A2 substrateInhibitor0.5384
CYP450 2C9 inhibitorNon-inhibitor0.5949
CYP450 2D6 inhibitorNon-inhibitor0.9358
CYP450 2C19 inhibitorNon-inhibitor0.6269
CYP450 3A4 inhibitorNon-inhibitor0.541
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5567
Ames testNon AMES toxic0.5465
CarcinogenicityNon-carcinogens0.7782
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3984 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9963
hERG inhibition (predictor II)Non-inhibitor0.6319
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
Trifluoromethylbenzenes / Aminobenzoic acids and derivatives / p-Toluamides / Nicotinamides / Benzamides / Aminotoluenes / Aniline and substituted anilines / Benzoyl derivatives / Aminopyridines and derivatives / Heteroaromatic compounds
show 11 more
Substituents
Benzanilide / Aminobenzoic acid or derivatives / Trifluoromethylbenzene / Benzamide / Benzoic acid or derivatives / Nicotinamide / P-toluamide / Toluamide / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Receptor tyrosine kinase which binds promiscuously GPI-anchored ephrin-A family ligands residing on adjacent cells, leading to contact-dependent bidirectional signaling into neighboring cells. The ...
Gene Name
EPHA7
Uniprot ID
Q15375
Uniprot Name
Ephrin type-A receptor 7
Molecular Weight
112095.765 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 15:27 / Updated on September 02, 2019 18:44