N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
Star0
Identification
- Generic Name
- N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
- DrugBank Accession Number
- DB07946
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 443.851
Monoisotopic: 443.133587263 - Chemical Formula
- C19H21ClF3N5O2
- 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 phenylacetamides. These are amide derivatives of phenylacetic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylacetamides
- Direct Parent
- Phenylacetamides
- Alternative Parents
- Aniline and substituted anilines / Phenylalkylamines / Secondary alkylarylamines / Chlorobenzenes / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Amino acids and derivatives / Secondary carboxylic acid amides / Guanidines show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DZEJHPMTDNDECN-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
- IUPAC Name
- 2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}-N-(2-{[(diaminomethylidene)amino]oxy}ethyl)acetamide
- SMILES
- [H]N([H])C(=NOCCN([H])C(=O)CC1=C(Cl)C=CC(N([H])CC(F)(F)C2=CC=CC=C2)=C1F)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10114365
- PubChem Substance
- 99444417
- ChemSpider
- 8289888
- BindingDB
- 50223072
- ChEMBL
- CHEMBL401842
- ZINC
- ZINC000034241908
- PDBe Ligand
- I50
- PDB Entries
- 2r2m
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 logP 2.64 Chemaxon pKa (Strongest Acidic) 13.21 Chemaxon pKa (Strongest Basic) 6.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 114.76 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 108.3 m3·mol-1 Chemaxon Polarizability 41.89 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 + 0.9851 Blood Brain Barrier + 0.9391 Caco-2 permeable - 0.5845 P-glycoprotein substrate Substrate 0.5342 P-glycoprotein inhibitor I Inhibitor 0.686 P-glycoprotein inhibitor II Non-inhibitor 0.5321 Renal organic cation transporter Non-inhibitor 0.5906 CYP450 2C9 substrate Non-substrate 0.7758 CYP450 2D6 substrate Non-substrate 0.7756 CYP450 3A4 substrate Non-substrate 0.5143 CYP450 1A2 substrate Inhibitor 0.5125 CYP450 2C9 inhibitor Non-inhibitor 0.6265 CYP450 2D6 inhibitor Non-inhibitor 0.74 CYP450 2C19 inhibitor Inhibitor 0.5397 CYP450 3A4 inhibitor Non-inhibitor 0.7661 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6915 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.7624 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.5492 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9398 hERG inhibition (predictor II) Inhibitor 0.7227
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-76cd4af9f87e3b1c3cfc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-6109300000-f5078e05faf859a07406 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ftf-8609400000-2bc381ec2e3929a06a0d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-4c0a26b831f2666d234a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-5743b8e2006c36efbeba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f75-6239200000-031651a8c945c177ada4 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]- 193.14253 predictedDeepCCS 1.0 (2019) [M+H]+ 195.51768 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.36873 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
- Thrombospondin receptor activity
- Specific 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 homeostas...
- 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 21:27 / Updated at June 12, 2020 16:52