N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide

Identification

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Name
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
Accession Number
DB07537
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: 366.4567
Monoisotopic: 366.205576096
Chemical Formula
C21H26N4O2
InChI Key
CLEGTVIMOPPIBR-UHFFFAOYSA-N
InChI
InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
IUPAC Name
N3-(6-aminopyridin-3-yl)-N1-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide
SMILES
CC1=CC=C(C=C1C(=O)NC1=CN=C(N)C=C1)C(=O)NCCC1CCCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UVascular endothelial growth factor receptor 2Not 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
24812718
PubChem Substance
99444008
ChemSpider
22376746
BindingDB
50243182
ChEMBL
CHEMBL487431
HET
C92
PDB Entries
3cpb

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 Solubility0.00662 mg/mLALOGPS
logP3.26ALOGPS
logP3.24ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)5.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.11 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.29 m3·mol-1ChemAxon
Polarizability41.64 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9746
Blood Brain Barrier+0.9546
Caco-2 permeable+0.5234
P-glycoprotein substrateSubstrate0.625
P-glycoprotein inhibitor INon-inhibitor0.7581
P-glycoprotein inhibitor IINon-inhibitor0.8743
Renal organic cation transporterNon-inhibitor0.6711
CYP450 2C9 substrateNon-substrate0.8153
CYP450 2D6 substrateNon-substrate0.7904
CYP450 3A4 substrateNon-substrate0.6063
CYP450 1A2 substrateInhibitor0.5287
CYP450 2C9 inhibitorNon-inhibitor0.7136
CYP450 2D6 inhibitorNon-inhibitor0.9322
CYP450 2C19 inhibitorNon-inhibitor0.7519
CYP450 3A4 inhibitorInhibitor0.6105
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5442
Ames testNon AMES toxic0.7628
CarcinogenicityNon-carcinogens0.8849
BiodegradationNot ready biodegradable0.9399
Rat acute toxicity2.5476 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9279
hERG inhibition (predictor II)Inhibitor0.5878
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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
p-Toluamides / o-Toluamides / Benzoyl derivatives / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Primary amines
show 4 more
Substituents
Benzamide / Toluamide / O-toluamide / P-toluamide / Benzoyl / Aminopyridine / Toluene / Imidolactam / Pyridine / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Vascular endothelial growth factor-activated receptor activity
Specific Function
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and ...
Gene Name
KDR
Uniprot ID
P35968
Uniprot Name
Vascular endothelial growth factor receptor 2
Molecular Weight
151525.555 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 15:23 / Updated on February 06, 2020 12:33