N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
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Identification
- Generic Name
- N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
- DrugBank Accession Number
- DB07537
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 366.4567
Monoisotopic: 366.205576096 - Chemical Formula
- C21H26N4O2
- 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
- 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 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
- Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 16 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
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 3cpb
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 0.00662 mg/mL ALOGPS logP 3.26 ALOGPS logP 3.24 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 14.6 Chemaxon pKa (Strongest Basic) 5.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 97.11 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.29 m3·mol-1 Chemaxon Polarizability 42.01 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9746 Blood Brain Barrier + 0.9546 Caco-2 permeable + 0.5234 P-glycoprotein substrate Substrate 0.625 P-glycoprotein inhibitor I Non-inhibitor 0.7581 P-glycoprotein inhibitor II Non-inhibitor 0.8743 Renal organic cation transporter Non-inhibitor 0.6711 CYP450 2C9 substrate Non-substrate 0.8153 CYP450 2D6 substrate Non-substrate 0.7904 CYP450 3A4 substrate Non-substrate 0.6063 CYP450 1A2 substrate Inhibitor 0.5287 CYP450 2C9 inhibitor Non-inhibitor 0.7136 CYP450 2D6 inhibitor Non-inhibitor 0.9322 CYP450 2C19 inhibitor Non-inhibitor 0.7519 CYP450 3A4 inhibitor Inhibitor 0.6105 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5442 Ames test Non AMES toxic 0.7628 Carcinogenicity Non-carcinogens 0.8849 Biodegradation Not ready biodegradable 0.9399 Rat acute toxicity 2.5476 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9279 hERG inhibition (predictor II) Inhibitor 0.5878
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-066s-6169000000-5c368d167063db824599 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0109000000-949c2b0b68a814255296 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ta-3849000000-80e267a1a83ba281fd0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pba-2491000000-369df3ca09d09529c547 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-9711000000-a4782be50fd44e6eff9b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pdi-0494000000-958254f51054344c8c0a 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]- 184.60555 predictedDeepCCS 1.0 (2019) [M+H]+ 186.96353 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.81474 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 21:23 / Updated at June 12, 2020 16:52