Thieno[2,3-B]Pyridine-2-Carboxamidine
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Identification
- Generic Name
- Thieno[2,3-B]Pyridine-2-Carboxamidine
- DrugBank Accession Number
- DB03876
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 178.234
Monoisotopic: 178.043892961 - Chemical Formula
- C8H8N3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AUrokinase-type plasminogen activator inhibitorHumans USerine protease 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
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- 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 thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thienopyridines
- Sub Class
- Not Available
- Direct Parent
- Thienopyridines
- Alternative Parents
- 2,3,5-trisubstituted thiophenes / Pyridines and derivatives / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- 2,3,5-trisubstituted thiophene / Amidine / Aromatic heteropolycyclic compound / Azacycle / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Organic cation / Organic nitrogen 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
- GZEJMYFXZMUAEC-UHFFFAOYSA-O
- InChI
- InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1
- IUPAC Name
- [amino({thieno[2,3-b]pyridin-2-yl})methylidene]azanium
- SMILES
- NC(=[NH2+])C1=CC2=C(S1)N=CC=C2
References
Clinical Trials
- Clinical Trials
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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 0.328 mg/mL ALOGPS logP -0.69 ALOGPS logP 1.05 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 8.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.5 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 59.45 m3·mol-1 Chemaxon Polarizability 18.24 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 - 0.5949 Blood Brain Barrier + 0.8667 Caco-2 permeable - 0.734 P-glycoprotein substrate Non-substrate 0.6783 P-glycoprotein inhibitor I Non-inhibitor 0.9805 P-glycoprotein inhibitor II Non-inhibitor 0.9489 Renal organic cation transporter Non-inhibitor 0.7387 CYP450 2C9 substrate Non-substrate 0.8357 CYP450 2D6 substrate Non-substrate 0.8185 CYP450 3A4 substrate Non-substrate 0.8098 CYP450 1A2 substrate Inhibitor 0.5814 CYP450 2C9 inhibitor Non-inhibitor 0.7918 CYP450 2D6 inhibitor Non-inhibitor 0.8584 CYP450 2C19 inhibitor Non-inhibitor 0.7261 CYP450 3A4 inhibitor Non-inhibitor 0.7664 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8203 Ames test Non AMES toxic 0.6873 Carcinogenicity Non-carcinogens 0.945 Biodegradation Not ready biodegradable 0.9709 Rat acute toxicity 2.7891 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.993 hERG inhibition (predictor II) Non-inhibitor 0.9229
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01t9-2900000000-ca19c46497375c4f23e6 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]- 133.17128 predictedDeepCCS 1.0 (2019) [M+H]+ 135.56685 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.70259 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUrokinase-type plasminogen activator
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin
- Specific Function
- serine-type endopeptidase activity
- Gene Name
- PLAU
- Uniprot ID
- P00749
- Uniprot Name
- Urokinase-type plasminogen activator
- Molecular Weight
- 48523.13 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsSerine protease 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 against all of these substrates
- Specific Function
- metal ion binding
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Serine protease 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 August 26, 2024 19:22