Identification
- Generic Name
- N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
- DrugBank Accession Number
- DB08235
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide (DB08235)
- Weight
- Average: 284.376
Monoisotopic: 284.098333834 - Chemical Formula
- C16H16N2OS
- 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 UActin-related protein 2/3 complex subunit 1B Not Available Humans UActin-related protein 2 Not Available Humans UActin-related protein 3 Not Available Humans UActin-related protein 2/3 complex subunit 2 Not Available Humans UActin-related protein 2/3 complex subunit 3 Not Available Humans UActin-related protein 2/3 complex subunit 4 Not Available Humans UActin-related protein 2/3 complex subunit 5 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Thiophene carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- 2-heteroaryl carboxamide / 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 82XC8RSD8V
- CAS number
- Not Available
- InChI Key
- ACAKNPKRLPMONU-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
- IUPAC Name
- N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
- SMILES
- CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 588963
- PubChem Substance
- 99444706
- ChemSpider
- 511974
- ZINC
- ZINC000000140471
- PDBe Ligand
- N23
- PDB Entries
- 3dxk
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 0.00483 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.27 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.15 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 44.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.53 m3·mol-1 Chemaxon Polarizability 31.49 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 + 0.9972 Blood Brain Barrier + 0.9789 Caco-2 permeable - 0.5141 P-glycoprotein substrate Substrate 0.6064 P-glycoprotein inhibitor I Non-inhibitor 0.8905 P-glycoprotein inhibitor II Non-inhibitor 0.8353 Renal organic cation transporter Non-inhibitor 0.6418 CYP450 2C9 substrate Non-substrate 0.7204 CYP450 2D6 substrate Non-substrate 0.7619 CYP450 3A4 substrate Non-substrate 0.5354 CYP450 1A2 substrate Inhibitor 0.9552 CYP450 2C9 inhibitor Non-inhibitor 0.7327 CYP450 2D6 inhibitor Non-inhibitor 0.8914 CYP450 2C19 inhibitor Inhibitor 0.8231 CYP450 3A4 inhibitor Inhibitor 0.5967 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8109 Ames test Non AMES toxic 0.8793 Carcinogenicity Non-carcinogens 0.941 Biodegradation Not ready biodegradable 0.9663 Rat acute toxicity 2.1749 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9913 hERG inhibition (predictor II) Non-inhibitor 0.6138
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-1920000000-49747e817f51d9f3281e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0490000000-f5968bc2304fb162f460 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-2161cd658167de4cce47 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1970000000-b40bea8dbe72b8efa16f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-1748ae3afeadd26f7bcb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ec-2910000000-b0bb7ab3d34048048ba5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-007o-9550000000-c788599f69d1d5dfbe6f 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]- 156.90923 predictedDeepCCS 1.0 (2019) [M+H]+ 159.26723 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.36043 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.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC1B
- Uniprot ID
- O15143
- Uniprot Name
- Actin-related protein 2/3 complex subunit 1B
- Molecular Weight
- 40949.415 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
- Gene Name
- ACTR2
- Uniprot ID
- P61160
- Uniprot Name
- Actin-related protein 2
- Molecular Weight
- 44760.475 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
- Gene Name
- ACTR3
- Uniprot ID
- P61158
- Uniprot Name
- Actin-related protein 3
- Molecular Weight
- 47370.805 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
- Gene Name
- ARPC2
- Uniprot ID
- O15144
- Uniprot Name
- Actin-related protein 2/3 complex subunit 2
- Molecular Weight
- 34332.745 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC3
- Uniprot ID
- O15145
- Uniprot Name
- Actin-related protein 2/3 complex subunit 3
- Molecular Weight
- 20546.505 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
- Gene Name
- ARPC4
- Uniprot ID
- P59998
- Uniprot Name
- Actin-related protein 2/3 complex subunit 4
- Molecular Weight
- 19666.845 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC5
- Uniprot ID
- O15511
- Uniprot Name
- Actin-related protein 2/3 complex subunit 5
- Molecular Weight
- 16320.29 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 21:30 / Updated at June 12, 2020 16:52