N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
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Identification
- Generic Name
- N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
- DrugBank Accession Number
- DB07288
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.803
Monoisotopic: 337.098189856 - Chemical Formula
- C19H16ClN3O
- 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 1 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle show 25 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
- 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-yl)methyl]amino}benzamide
- SMILES
- ClC1=CC=C(NC(=O)C2=C(NCC3=CC=NC=C3)C=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9797919
- PubChem Substance
- 99443759
- ChemSpider
- 7973685
- BindingDB
- 50132151
- ChEMBL
- CHEMBL101683
- ZINC
- ZINC000000008732
- PDBe Ligand
- 8ST
- PDB Entries
- 3hng
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 0.00491 mg/mL ALOGPS logP 3.5 ALOGPS logP 4.3 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 15.84 Chemaxon pKa (Strongest Basic) 5.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 54.02 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.05 m3·mol-1 Chemaxon Polarizability 35.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9124 Blood Brain Barrier + 0.9802 Caco-2 permeable - 0.7468 P-glycoprotein substrate Non-substrate 0.7718 P-glycoprotein inhibitor I Non-inhibitor 0.7149 P-glycoprotein inhibitor II Non-inhibitor 0.6219 Renal organic cation transporter Non-inhibitor 0.734 CYP450 2C9 substrate Non-substrate 0.7891 CYP450 2D6 substrate Non-substrate 0.8556 CYP450 3A4 substrate Non-substrate 0.5469 CYP450 1A2 substrate Inhibitor 0.9364 CYP450 2C9 inhibitor Non-inhibitor 0.605 CYP450 2D6 inhibitor Inhibitor 0.5558 CYP450 2C19 inhibitor Inhibitor 0.8674 CYP450 3A4 inhibitor Inhibitor 0.7446 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9195 Ames test AMES toxic 0.5099 Carcinogenicity Non-carcinogens 0.7636 Biodegradation Not ready biodegradable 0.9966 Rat acute toxicity 1.9960 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9739 hERG inhibition (predictor II) Inhibitor 0.5326
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-08fr-3962000000-4632b1a8b1691c3dea8a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-5090000000-2ee6a936ab1b064bf322 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-0906000000-8758b63b80466f62e0f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9020000000-e506afcf79456ea35ea4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-5954000000-da8de358cbb3d5c0cf96 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9401000000-8595243f47e6a38ca5bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9752000000-2a4b68dd6c7524aa7f19 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]- 178.32167 predictedDeepCCS 1.0 (2019) [M+H]+ 180.67969 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.9387 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:20 / Updated at June 12, 2020 16:52