THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
Identification
- Generic Name
- THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
- DrugBank Accession Number
- DB08426
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE (DB08426)
- Weight
- Average: 427.5
Monoisotopic: 427.077280815 - Chemical Formula
- C19H17N5O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCoagulation factor X 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Thienopyridines / Pyrrolopyridines / 2,3,5-trisubstituted thiophenes / Substituted pyrroles / Pyrrolidine-2-ones / Pyridines and derivatives / Organosulfonamides / N-alkylpyrrolidines / Tertiary carboxylic acid amides / Aminosulfonyl compounds show 8 more
- Substituents
- 2,3,5-trisubstituted thiophene / 2-pyrrolidone / Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolidinone, sulfonamide, pyrrolopyridine, thienopyridine (CHEBI:45087)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PLXOQMHGHDZMSX-AWEZNQCLSA-N
- InChI
- InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
- IUPAC Name
- N-[(3S)-2-oxo-1-({1H-pyrrolo[2,3-c]pyridin-2-yl}methyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
- SMILES
- [H][C@@]1(CCN(CC2=CC3=C(N2)C=NC=C3)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445481
- PubChem Substance
- 99444897
- ChemSpider
- 393112
- BindingDB
- 14057
- ChEMBL
- CHEMBL1235423
- ZINC
- ZINC000003815573
- PDBe Ligand
- PR2
- PDB Entries
- 1f0s
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 0.0457 mg/mL ALOGPS logP 1.28 ALOGPS logP 0.76 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 8.63 Chemaxon pKa (Strongest Basic) 5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 108.05 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.85 m3·mol-1 Chemaxon Polarizability 43.92 Å3 Chemaxon Number of Rings 5 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 + 0.9914 Blood Brain Barrier + 0.7209 Caco-2 permeable - 0.736 P-glycoprotein substrate Substrate 0.696 P-glycoprotein inhibitor I Inhibitor 0.6413 P-glycoprotein inhibitor II Inhibitor 0.6023 Renal organic cation transporter Non-inhibitor 0.649 CYP450 2C9 substrate Non-substrate 0.6535 CYP450 2D6 substrate Non-substrate 0.7259 CYP450 3A4 substrate Substrate 0.5367 CYP450 1A2 substrate Non-inhibitor 0.8015 CYP450 2C9 inhibitor Non-inhibitor 0.7114 CYP450 2D6 inhibitor Non-inhibitor 0.5524 CYP450 2C19 inhibitor Inhibitor 0.7094 CYP450 3A4 inhibitor Inhibitor 0.863 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8185 Ames test Non AMES toxic 0.6837 Carcinogenicity Non-carcinogens 0.8192 Biodegradation Not ready biodegradable 0.9837 Rat acute toxicity 2.3453 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8352 hERG inhibition (predictor II) Inhibitor 0.7014
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
- Gene Name
- F10
- Uniprot ID
- P00742
- Uniprot Name
- Coagulation factor X
- Molecular Weight
- 54731.255 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 21:31 / Updated at June 12, 2020 16:52