NAV

N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide

Identification

Generic Name
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
DrugBank Accession Number
DB07183
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 396.4412
Monoisotopic: 396.158625904
Chemical Formula
C24H20N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Diphenylethers / Diarylethers / Nicotinamides / Phenoxy compounds / Phenol ethers / Aminopyridines and derivatives / Secondary alkylarylamines / Imidolactams / Heteroaromatic compounds / Vinylogous amides
show 6 more
Substituents
Amine / Amino acid or derivatives / Aminopyridine / Aromatic anilide / Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Diaryl ether / Diphenylether
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CPVRYQAOUPSUDO-UHFFFAOYSA-N
InChI
InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
IUPAC Name
N-(4-phenoxyphenyl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide
SMILES
O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)C1=C(NCC2=CC=NC=C2)N=CC=C1

References

General References
Not Available
PubChem Compound
16040289
PubChem Substance
99443654
ChemSpider
11267767
BindingDB
15019
ChEMBL
CHEMBL385178
PDBe Ligand
608
PDB Entries
2p2i

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 Solubility0.00364 mg/mLALOGPS
logP4.02ALOGPS
logP4.57Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)15.17Chemaxon
pKa (Strongest Basic)5.41Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.14 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity118.64 m3·mol-1Chemaxon
Polarizability41.92 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9827
Blood Brain Barrier+0.9866
Caco-2 permeable-0.6003
P-glycoprotein substrateNon-substrate0.7266
P-glycoprotein inhibitor INon-inhibitor0.5572
P-glycoprotein inhibitor IIInhibitor0.5458
Renal organic cation transporterNon-inhibitor0.7678
CYP450 2C9 substrateNon-substrate0.7813
CYP450 2D6 substrateNon-substrate0.8086
CYP450 3A4 substrateNon-substrate0.5745
CYP450 1A2 substrateInhibitor0.6926
CYP450 2C9 inhibitorNon-inhibitor0.6756
CYP450 2D6 inhibitorNon-inhibitor0.7625
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.6009
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7777
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9103
BiodegradationNot ready biodegradable0.9011
Rat acute toxicity2.1527 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9615
hERG inhibition (predictor II)Non-inhibitor0.5146
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/MSsplash10-03dl-8090000000-de543751863aabf7825f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0309000000-e882eca72cfd1c6edc02
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9063000000-0732f595db6d510fd49d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2395000000-6bcbca24fb31f28cd5a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9304000000-7e181b99ed158a2d0dcb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bu3-1963000000-c883853094ec0111e0f8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.38345
predicted
DeepCCS 1.0 (2019)
[M+H]+190.74146
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.57451
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Vascular endothelial growth factor receptor 2
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52