N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

Identification

Name
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
Accession Number
DB07288
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: 337.803
Monoisotopic: 337.098189856
Chemical Formula
C19H16ClN3O
InChI Key
GGPZCOONYBPZEW-UHFFFAOYSA-N
InChI
InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
IUPAC Name
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
SMILES
ClC1=CC=C(NC(=O)C2=C(NCC3=CC=NC=C3)C=CC=C2)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UVascular endothelial growth factor receptor 1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9797919
PubChem Substance
99443759
ChemSpider
7973685
BindingDB
50132151
ChEMBL
CHEMBL101683
HET
8ST
PDB Entries
3hng

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 Solubility0.00491 mg/mLALOGPS
logP3.5ALOGPS
logP4.3ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.02 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.05 m3·mol-1ChemAxon
Polarizability35.14 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9124
Blood Brain Barrier+0.9802
Caco-2 permeable-0.7468
P-glycoprotein substrateNon-substrate0.7718
P-glycoprotein inhibitor INon-inhibitor0.7149
P-glycoprotein inhibitor IINon-inhibitor0.6219
Renal organic cation transporterNon-inhibitor0.734
CYP450 2C9 substrateNon-substrate0.7891
CYP450 2D6 substrateNon-substrate0.8556
CYP450 3A4 substrateNon-substrate0.5469
CYP450 1A2 substrateInhibitor0.9364
CYP450 2C9 inhibitorNon-inhibitor0.605
CYP450 2D6 inhibitorInhibitor0.5558
CYP450 2C19 inhibitorInhibitor0.8674
CYP450 3A4 inhibitorInhibitor0.7446
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9195
Ames testAMES toxic0.5099
CarcinogenicityNon-carcinogens0.7636
BiodegradationNot ready biodegradable0.9966
Rat acute toxicity1.9960 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9739
hERG inhibition (predictor II)Inhibitor0.5326
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
Aminobenzoic acids and derivatives / Anthranilamides / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Chlorobenzenes / Pyridines and derivatives / Aryl chlorides / Vinylogous amides
show 9 more
Substituents
Benzanilide / Aminobenzoic acid or derivatives / Anthranilamide / Benzamide / Benzoic acid or derivatives / Benzoyl / Aniline or substituted anilines / Phenylalkylamine / Aralkylamine / Secondary aliphatic/aromatic amine
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Vegf-b-activated receptor activity
Specific Function
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFB and PGF, and plays an essential role in the development of embryonic vasculature, the regulation of angiogenesis, cell ...
Gene Name
FLT1
Uniprot ID
P17948
Uniprot Name
Vascular endothelial growth factor receptor 1
Molecular Weight
150767.185 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 15:20 / Updated on December 01, 2017 15:48