2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Identification

Name
2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Accession Number
DB07831
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 429.4349
Monoisotopic: 429.166411578
Chemical Formula
C23H22F3N3O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase ABL1Not 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
Adverse Effects
Learn about our commercial Adverse Effects data.
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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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Anthranilamides / Phenylpropanes / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Pyridinones / Dihydropyridines
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Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SHSORWZDEKFFLP-UHFFFAOYSA-N
InChI
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
IUPAC Name
2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
SMILES
CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F

References

General References
Not Available
PubChem Compound
10477723
PubChem Substance
99444302
ChemSpider
8653132
ZINC
ZINC000016052157
PDBe Ligand
GIN
PDB Entries
2hz0

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 Solubility0.00137 mg/mLALOGPS
logP4.06ALOGPS
logP4.97ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.12ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.23 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity117.84 m3·mol-1ChemAxon
Polarizability43.14 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9959
Blood Brain Barrier+0.9513
Caco-2 permeable-0.6306
P-glycoprotein substrateNon-substrate0.6007
P-glycoprotein inhibitor IInhibitor0.5276
P-glycoprotein inhibitor IINon-inhibitor0.5381
Renal organic cation transporterNon-inhibitor0.8527
CYP450 2C9 substrateNon-substrate0.7808
CYP450 2D6 substrateNon-substrate0.7924
CYP450 3A4 substrateNon-substrate0.5365
CYP450 1A2 substrateNon-inhibitor0.5305
CYP450 2C9 inhibitorNon-inhibitor0.6653
CYP450 2D6 inhibitorNon-inhibitor0.8132
CYP450 2C19 inhibitorNon-inhibitor0.5501
CYP450 3A4 inhibitorInhibitor0.5682
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6008
Ames testNon AMES toxic0.5831
CarcinogenicityNon-carcinogens0.8758
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2940 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9742
hERG inhibition (predictor II)Inhibitor0.6683
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Syntaxin binding
Specific Function
Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility a...
Gene Name
ABL1
Uniprot ID
P00519
Uniprot Name
Tyrosine-protein kinase ABL1
Molecular Weight
122871.435 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 15:26 / Updated on June 12, 2020 10:52

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