N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
- DrugBank Accession Number
- DB07279
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.4739
Monoisotopic: 355.225977187 - Chemical Formula
- C21H29N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProthrombin 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 n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- N,N-dialkyl-m-toluamides
- Alternative Parents
- Benzamides / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Secondary alkylarylamines / Aminopyridines and derivatives / Alkyl aryl ethers / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives show 4 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 18 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
- JMPSZYHYDMQFEO-KRWDZBQOSA-N
- InChI
- InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
- IUPAC Name
- N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide
- SMILES
- [H][C@](C)(COC1=CC(=CC(C)=C1)C(=O)N(CC)C(C)C)NC1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9820034
- PubChem Substance
- 99443750
- ChemSpider
- 7995783
- ChEMBL
- CHEMBL1230612
- ZINC
- ZINC000000602556
- PDBe Ligand
- 896
- PDB Entries
- 2uuj
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0664 mg/mL ALOGPS logP 3.84 ALOGPS logP 3.23 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 8.79 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.46 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 106.89 m3·mol-1 Chemaxon Polarizability 40.8 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.8939 Caco-2 permeable + 0.6163 P-glycoprotein substrate Substrate 0.602 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.582 Renal organic cation transporter Non-inhibitor 0.736 CYP450 2C9 substrate Non-substrate 0.7853 CYP450 2D6 substrate Non-substrate 0.6717 CYP450 3A4 substrate Substrate 0.6873 CYP450 1A2 substrate Inhibitor 0.6693 CYP450 2C9 inhibitor Non-inhibitor 0.6536 CYP450 2D6 inhibitor Non-inhibitor 0.6865 CYP450 2C19 inhibitor Non-inhibitor 0.5284 CYP450 3A4 inhibitor Non-inhibitor 0.6065 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7476 Ames test Non AMES toxic 0.5853 Carcinogenicity Non-carcinogens 0.7463 Biodegradation Not ready biodegradable 0.9957 Rat acute toxicity 2.4546 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.986 hERG inhibition (predictor II) Non-inhibitor 0.6489
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9434000000-b9ae32450af2923981ab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05g0-8795000000-98830374b7261d2aba7c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0492000000-22ccd6e9aa235d9c0e38 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4931000000-9f805ddfcece3c63983e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1930000000-2f4874423d1c3040bd4d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-9500000000-04ff992bec327b6110bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9443000000-3daf0a4f4cb6296086ae 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]- 205.4300467 predictedDarkChem Lite v0.1.0 [M-H]- 189.53642 predictedDeepCCS 1.0 (2019) [M+H]+ 205.9243467 predictedDarkChem Lite v0.1.0 [M+H]+ 191.89444 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.9217467 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.254 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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