6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
Identification
- Generic Name
- 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
- DrugBank Accession Number
- DB07844
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE (DB07844)
- Weight
- Average: 471.978
Monoisotopic: 471.068939916 - Chemical Formula
- C19H22ClN3O5S2
- 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
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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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Alpha amino acids and derivatives / 1-benzothiophenes / 2,3,5-trisubstituted thiophenes / Pyrrolidine-2-ones / Organosulfonamides / Aryl chlorides / N-alkylpyrrolidines / Morpholines / Benzenoids / Tertiary carboxylic acid amides show 12 more
- Substituents
- 1-benzothiophene / 2,3,5-trisubstituted thiophene / 2-pyrrolidone / Alpha-amino acid or derivatives / Alpha-dipeptide / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 31 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, organochlorine compound, 1-benzothiophenes, morpholines, pyrrolidin-2-ones (CHEBI:47439)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PHLKBODTBJLXRD-WFASDCNBSA-N
- InChI
- InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
- IUPAC Name
- 6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
- SMILES
- [H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C1=O)C(=O)N1CCOCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9549258
- PubChem Substance
- 99444315
- ChemSpider
- 7828175
- BindingDB
- 12547
- ChEMBL
- CHEMBL217914
- ZINC
- ZINC000014950092
- PDBe Ligand
- GS6
- PDB Entries
- 2j34
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 0.0322 mg/mL ALOGPS logP 1.03 ALOGPS logP 1.14 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 8.61 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 96.02 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 112.03 m3·mol-1 Chemaxon Polarizability 45.97 Å3 Chemaxon Number of Rings 4 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 + 0.9943 Blood Brain Barrier + 0.6061 Caco-2 permeable - 0.692 P-glycoprotein substrate Substrate 0.7795 P-glycoprotein inhibitor I Inhibitor 0.576 P-glycoprotein inhibitor II Non-inhibitor 0.8974 Renal organic cation transporter Non-inhibitor 0.7406 CYP450 2C9 substrate Non-substrate 0.6036 CYP450 2D6 substrate Non-substrate 0.785 CYP450 3A4 substrate Substrate 0.6703 CYP450 1A2 substrate Non-inhibitor 0.7828 CYP450 2C9 inhibitor Non-inhibitor 0.5872 CYP450 2D6 inhibitor Non-inhibitor 0.8322 CYP450 2C19 inhibitor Inhibitor 0.6349 CYP450 3A4 inhibitor Non-inhibitor 0.6678 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5809 Ames test Non AMES toxic 0.5957 Carcinogenicity Non-carcinogens 0.7432 Biodegradation Not ready biodegradable 0.969 Rat acute toxicity 2.5151 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8509 hERG inhibition (predictor II) Inhibitor 0.6078
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 21:26 / Updated at June 12, 2020 16:52