Benzo[B]Thiophene-2-Carboxamidine
Star0
Identification
- Generic Name
- Benzo[B]Thiophene-2-Carboxamidine
- DrugBank Accession Number
- DB04446
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 177.246
Monoisotopic: 177.048643988 - Chemical Formula
- C9H9N2S
- 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 UTrypsin-1 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 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiophenes
- Sub Class
- 1-benzothiophenes
- Direct Parent
- 1-benzothiophenes
- Alternative Parents
- 2,3,5-trisubstituted thiophenes / Benzenoids / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- 1-benzothiophene / 2,3,5-trisubstituted thiophene / Amidine / Aromatic heteropolycyclic compound / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Organic cation
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JZWDLUGQTRKBNA-UHFFFAOYSA-O
- InChI
- InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1
- IUPAC Name
- [amino(1-benzothiophen-2-yl)methylidene]azanium
- SMILES
- NC(=[NH2+])C1=CC2=C(S1)C=CC=C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c5s
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 0.0648 mg/mL ALOGPS logP -0.23 ALOGPS logP 1.9 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 51.61 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 61.65 m3·mol-1 Chemaxon Polarizability 18.87 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 + 0.8027 Blood Brain Barrier + 0.8813 Caco-2 permeable - 0.723 P-glycoprotein substrate Non-substrate 0.6451 P-glycoprotein inhibitor I Non-inhibitor 0.983 P-glycoprotein inhibitor II Non-inhibitor 0.8856 Renal organic cation transporter Non-inhibitor 0.7384 CYP450 2C9 substrate Non-substrate 0.6904 CYP450 2D6 substrate Non-substrate 0.7796 CYP450 3A4 substrate Non-substrate 0.8128 CYP450 1A2 substrate Non-inhibitor 0.5494 CYP450 2C9 inhibitor Non-inhibitor 0.8048 CYP450 2D6 inhibitor Non-inhibitor 0.7911 CYP450 2C19 inhibitor Non-inhibitor 0.7826 CYP450 3A4 inhibitor Non-inhibitor 0.8116 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7171 Ames test Non AMES toxic 0.8965 Carcinogenicity Non-carcinogens 0.8744 Biodegradation Not ready biodegradable 0.9187 Rat acute toxicity 2.7983 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9935 hERG inhibition (predictor II) Non-inhibitor 0.9371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-2900000000-90593bbb9505a0455d2c 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]- 132.20775 predictedDeepCCS 1.0 (2019) [M+H]+ 134.60332 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.7906 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. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52