N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
Star0
Identification
- Generic Name
- N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
- DrugBank Accession Number
- DB08032
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.509
Monoisotopic: 362.112269338 - Chemical Formula
- C18H22N2O2S2
- 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 UKinesin-like protein KIF11 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 thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- Thiophene carboxylic acids and derivatives
- Direct Parent
- Thiophene carboxamides
- Alternative Parents
- 2-heteroaryl carboxamides / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteropolycyclic compound / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NZTHBWHANVWSRX-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
- IUPAC Name
- N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
- SMILES
- CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1190625
- PubChem Substance
- 99444503
- ChemSpider
- 1006268
- BindingDB
- 24152
- ChEMBL
- CHEMBL228369
- ZINC
- ZINC000000953703
- PDBe Ligand
- K01
- PDB Entries
- 2pg2
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 0.0496 mg/mL ALOGPS logP 3.9 ALOGPS logP 5.17 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.54 m3·mol-1 Chemaxon Polarizability 39.35 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9352 Blood Brain Barrier + 0.9694 Caco-2 permeable - 0.5153 P-glycoprotein substrate Substrate 0.5391 P-glycoprotein inhibitor I Inhibitor 0.5997 P-glycoprotein inhibitor II Inhibitor 0.7508 Renal organic cation transporter Non-inhibitor 0.7634 CYP450 2C9 substrate Non-substrate 0.738 CYP450 2D6 substrate Non-substrate 0.7705 CYP450 3A4 substrate Non-substrate 0.5395 CYP450 1A2 substrate Inhibitor 0.5345 CYP450 2C9 inhibitor Inhibitor 0.5485 CYP450 2D6 inhibitor Non-inhibitor 0.8958 CYP450 2C19 inhibitor Inhibitor 0.5714 CYP450 3A4 inhibitor Non-inhibitor 0.6927 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.801 Ames test Non AMES toxic 0.6414 Carcinogenicity Non-carcinogens 0.8216 Biodegradation Not ready biodegradable 0.9612 Rat acute toxicity 2.3696 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9486 hERG inhibition (predictor II) Inhibitor 0.5167
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0019000000-3c9ca921f3b61435087a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-c738722340d7132b419e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-34fc16e8dcd43d56705a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0229000000-eea45fe48f1a0ad64dc1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0941000000-b804c8fc41612ade0c43 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fc0-3569000000-bf37b13eba52fa55c8e3 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]- 178.02995 predictedDeepCCS 1.0 (2019) [M+H]+ 180.38795 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.13203 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. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase binding
- Specific Function
- Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 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