RPR131247
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Identification
- Generic Name
- RPR131247
- DrugBank Accession Number
- DB02744
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 445.515
Monoisotopic: 445.087845501 - Chemical Formula
- C19H19N5O4S2
- 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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- 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 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 / 2,3,5-trisubstituted thiophenes / 1-hydroxy-2-unsubstituted benzenoids / Pyrrolidine-2-ones / Pyridines and derivatives / Organosulfonamides / N-alkylpyrrolidines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Aminosulfonyl compounds show 9 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2,3,5-trisubstituted thiophene / 2-pyrrolidone / Alpha-amino acid or derivatives / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, carboxamidine, pyrrolidin-2-ones, thienopyridine (CHEBI:45115)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PQJGWYQPOHCEDO-ZDUSSCGKSA-N
- InChI
- InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
- IUPAC Name
- 4-hydroxy-3-{[(3S)-2-oxo-3-{thieno[3,2-b]pyridine-2-sulfonamido}pyrrolidin-1-yl]methyl}benzene-1-carboximidamide
- SMILES
- NC(=N)C1=CC=C(O)C(CN2CC[C@H](NS(=O)(=O)C3=CC4=C(S3)C=CC=N4)C2=O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326514
- PubChem Substance
- 46508171
- ChemSpider
- 16744161
- BindingDB
- 14059
- ChEMBL
- CHEMBL330572
- ZINC
- ZINC000003873901
- PDBe Ligand
- PR1
- PDB Entries
- 1f0t
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 0.0743 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.074 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 7.55 Chemaxon pKa (Strongest Basic) 12.74 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 149.47 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 121.69 m3·mol-1 Chemaxon Polarizability 44.09 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 + 0.9104 Blood Brain Barrier - 0.796 Caco-2 permeable - 0.7251 P-glycoprotein substrate Substrate 0.773 P-glycoprotein inhibitor I Non-inhibitor 0.7843 P-glycoprotein inhibitor II Inhibitor 0.6188 Renal organic cation transporter Non-inhibitor 0.6202 CYP450 2C9 substrate Non-substrate 0.5234 CYP450 2D6 substrate Non-substrate 0.7613 CYP450 3A4 substrate Non-substrate 0.5184 CYP450 1A2 substrate Non-inhibitor 0.8077 CYP450 2C9 inhibitor Non-inhibitor 0.7031 CYP450 2D6 inhibitor Non-inhibitor 0.8629 CYP450 2C19 inhibitor Non-inhibitor 0.6851 CYP450 3A4 inhibitor Inhibitor 0.8124 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5301 Ames test Non AMES toxic 0.6287 Carcinogenicity Non-carcinogens 0.7273 Biodegradation Not ready biodegradable 0.9384 Rat acute toxicity 2.3916 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9127 hERG inhibition (predictor II) Inhibitor 0.7042
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0000900000-0755b2983ef6ebcf5a69 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0001900000-7f819dd82caf349b0bcc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-36fc05ec66f1bbcef630 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0920300000-8b20cd13f18637e1379f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-0151900000-c6e19c3897f29a0d5160 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-3951300000-8c0e0d3dea075a87e198 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]- 197.51428 predictedDeepCCS 1.0 (2019) [M+H]+ 199.90985 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.82237 predictedDeepCCS 1.0 (2019)
Targets
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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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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