N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
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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
- Weight
- Average: 396.4412
Monoisotopic: 396.158625904 - Chemical Formula
- C24H20N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVascular endothelial growth factor receptor 2 Not Available Humans - 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
- External Links
- PDB Entries
- 2p2i
Clinical Trials
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
Property Value Source Water Solubility 0.00364 mg/mL ALOGPS logP 4.02 ALOGPS logP 4.57 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 15.17 Chemaxon pKa (Strongest Basic) 5.41 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.14 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 118.64 m3·mol-1 Chemaxon Polarizability 41.92 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9827 Blood Brain Barrier + 0.9866 Caco-2 permeable - 0.6003 P-glycoprotein substrate Non-substrate 0.7266 P-glycoprotein inhibitor I Non-inhibitor 0.5572 P-glycoprotein inhibitor II Inhibitor 0.5458 Renal organic cation transporter Non-inhibitor 0.7678 CYP450 2C9 substrate Non-substrate 0.7813 CYP450 2D6 substrate Non-substrate 0.8086 CYP450 3A4 substrate Non-substrate 0.5745 CYP450 1A2 substrate Inhibitor 0.6926 CYP450 2C9 inhibitor Non-inhibitor 0.6756 CYP450 2D6 inhibitor Non-inhibitor 0.7625 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.6009 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7777 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.9103 Biodegradation Not ready biodegradable 0.9011 Rat acute toxicity 2.1527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9615 hERG inhibition (predictor II) Non-inhibitor 0.5146
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-8090000000-de543751863aabf7825f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0309000000-e882eca72cfd1c6edc02 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-9063000000-0732f595db6d510fd49d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2395000000-6bcbca24fb31f28cd5a8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9304000000-7e181b99ed158a2d0dcb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu3-1963000000-c883853094ec0111e0f8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.38345 predictedDeepCCS 1.0 (2019) [M+H]+ 190.74146 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.57451 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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