Identification
- Generic Name
- 4-Iodobenzo[B]Thiophene-2-Carboxamidine
- DrugBank Accession Number
- DB03136
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Iodobenzo[B]Thiophene-2-Carboxamidine (DB03136)
- Weight
- Average: 303.143
Monoisotopic: 302.945287376 - Chemical Formula
- C9H8IN2S
- 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 UTrypsin-1 Not Available Humans UUrokinase-type plasminogen activator 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 / Aryl iodides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organoiodides / Hydrocarbon derivatives / Organic cations
- Substituents
- 1-benzothiophene / 2,3,5-trisubstituted thiophene / Amidine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic 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
- YERQOXAYAFWFEJ-UHFFFAOYSA-O
- InChI
- InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
- IUPAC Name
- [amino(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
- SMILES
- NC(=[NH2+])C1=CC2=C(S1)C=CC=C2I
References
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 0.0148 mg/mL ALOGPS logP 0.25 ALOGPS logP 2.83 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 8.59 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 75.02 m3·mol-1 Chemaxon Polarizability 24.19 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 - 0.5373 Blood Brain Barrier + 0.8985 Caco-2 permeable - 0.6211 P-glycoprotein substrate Non-substrate 0.6519 P-glycoprotein inhibitor I Non-inhibitor 0.9643 P-glycoprotein inhibitor II Non-inhibitor 0.8568 Renal organic cation transporter Non-inhibitor 0.7489 CYP450 2C9 substrate Non-substrate 0.7198 CYP450 2D6 substrate Non-substrate 0.8164 CYP450 3A4 substrate Non-substrate 0.7687 CYP450 1A2 substrate Inhibitor 0.7384 CYP450 2C9 inhibitor Non-inhibitor 0.7205 CYP450 2D6 inhibitor Non-inhibitor 0.7302 CYP450 2C19 inhibitor Non-inhibitor 0.5509 CYP450 3A4 inhibitor Non-inhibitor 0.6953 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6232 Ames test Non AMES toxic 0.8185 Carcinogenicity Non-carcinogens 0.8799 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.9248 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Non-inhibitor 0.908
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udr-3295000000-a5c4ce9934c842b594b7 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]- 143.437 predictedDeepCCS 1.0 (2019) [M+H]+ 145.83255 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.74507 predictedDeepCCS 1.0 (2019)
Targets
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- 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]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
- Gene Name
- PLAU
- Uniprot ID
- P00749
- Uniprot Name
- Urokinase-type plasminogen activator
- Molecular Weight
- 48507.09 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