2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
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Identification
- Generic Name
- 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
- DrugBank Accession Number
- DB07398
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 264.343
Monoisotopic: 264.093248456 - Chemical Formula
- C13H16N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase PknG Not Available Mycobacterium tuberculosis - 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
- N-arylamides / Cyclopropanecarboxylic acids and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Primary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic heteropolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclopropanecarboxylic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative / N-arylamide / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VATFNEMGBRWLHI-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
- IUPAC Name
- 2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
- SMILES
- NC(=O)C1=C(NC(=O)C2CC2)SC2=C1CCCC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 673481
- PubChem Substance
- 99443869
- ChemSpider
- 586370
- BindingDB
- 50185119
- ChEMBL
- CHEMBL379367
- ZINC
- ZINC000000035547
- PDBe Ligand
- AXX
- PDB Entries
- 2pzi
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 0.0547 mg/mL ALOGPS logP 1.79 ALOGPS logP 3.02 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.8 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.08 m3·mol-1 Chemaxon Polarizability 28.2 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 + 0.7928 Blood Brain Barrier + 0.9373 Caco-2 permeable - 0.6077 P-glycoprotein substrate Non-substrate 0.7415 P-glycoprotein inhibitor I Non-inhibitor 0.8032 P-glycoprotein inhibitor II Non-inhibitor 0.7152 Renal organic cation transporter Non-inhibitor 0.8923 CYP450 2C9 substrate Non-substrate 0.7588 CYP450 2D6 substrate Non-substrate 0.8517 CYP450 3A4 substrate Non-substrate 0.6829 CYP450 1A2 substrate Inhibitor 0.8918 CYP450 2C9 inhibitor Non-inhibitor 0.8376 CYP450 2D6 inhibitor Non-inhibitor 0.9075 CYP450 2C19 inhibitor Non-inhibitor 0.7096 CYP450 3A4 inhibitor Non-inhibitor 0.6405 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6524 Ames test AMES toxic 0.5243 Carcinogenicity Non-carcinogens 0.9024 Biodegradation Not ready biodegradable 0.7836 Rat acute toxicity 2.3619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9931 hERG inhibition (predictor II) Non-inhibitor 0.6749
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kg-9860000000-9c6dd800880c1b2d105c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0190000000-cd3f32195d4cce411810 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ow-0940000000-aaf9d30ca94470531493 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-0910000000-a530e507a372bbb57be2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2290000000-4a5289b011610aa4d4bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-6920000000-0c4c1262de8e504bd9ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07yr-1940000000-0ec4648a2cb445c8f2ca 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]- 155.81332 predictedDeepCCS 1.0 (2019) [M+H]+ 158.2089 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.2213 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase PknG
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Phosphorylates GarA. May play a role in metabolic regulation via control of the phosphorylation status of GarA. Plays a crucial role in the survival of mycobacteria within host macrophages, by blocking the intracellular degradation of mycobacteria in lysosomes. Required for intrinsic antibiotic resistance.
- Specific Function
- Atp binding
- Gene Name
- pknG
- Uniprot ID
- P9WI73
- Uniprot Name
- Serine/threonine-protein kinase PknG
- Molecular Weight
- 81576.575 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 21:21 / Updated at June 12, 2020 16:52