(7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
- DrugBank Accession Number
- DB03970
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid (DB03970)
- Weight
- Average: 363.411
Monoisotopic: 363.034747299 - Chemical Formula
- C15H13N3O4S2
- 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 UBeta-lactamase SHV-1 Not Available Klebsiella pneumoniae UBeta-lactamase Not Available Enterobacter cloacae UBeta-lactamase SHV-1 Not Available Escherichia coli - 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 para thiazepines. These are compounds containing a para thiazepine moiety, which consists of an unsaturated seven-member ring with one nitrogen atom and one sulfur at positions 1 and 4, respectively, as well as two CC double bonds.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiazepines
- Sub Class
- Para thiazepines
- Direct Parent
- Para thiazepines
- Alternative Parents
- N-substituted imidazoles / Dicarboxylic acids and derivatives / Thiazoles / Heteroaromatic compounds / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Dialkylthioethers / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Dicarboxylic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- thiazepinedicarboxylic acid, cyclopentaimidazothiazole (CHEBI:46506)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CHNMLWCTGYMVFH-GFCCVEGCSA-N
- InChI
- InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
- IUPAC Name
- (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
- SMILES
- [H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447998
- PubChem Substance
- 46508013
- ChemSpider
- 394935
- ZINC
- ZINC000031976933
- PDBe Ligand
- WY2
- PDB Entries
- 1q2p / 1q2q
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.81 mg/mL ALOGPS logP 1.9 ALOGPS logP 0.079 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.59 Chemaxon pKa (Strongest Basic) 5.14 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.59 m3·mol-1 Chemaxon Polarizability 35.31 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 + 0.8176 Blood Brain Barrier - 0.8886 Caco-2 permeable - 0.6299 P-glycoprotein substrate Substrate 0.6604 P-glycoprotein inhibitor I Non-inhibitor 0.7235 P-glycoprotein inhibitor II Non-inhibitor 0.9147 Renal organic cation transporter Non-inhibitor 0.7765 CYP450 2C9 substrate Non-substrate 0.779 CYP450 2D6 substrate Non-substrate 0.8058 CYP450 3A4 substrate Non-substrate 0.6317 CYP450 1A2 substrate Inhibitor 0.5423 CYP450 2C9 inhibitor Non-inhibitor 0.6829 CYP450 2D6 inhibitor Non-inhibitor 0.8533 CYP450 2C19 inhibitor Non-inhibitor 0.6519 CYP450 3A4 inhibitor Non-inhibitor 0.5203 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7067 Ames test Non AMES toxic 0.6529 Carcinogenicity Non-carcinogens 0.9139 Biodegradation Not ready biodegradable 0.9727 Rat acute toxicity 2.4330 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9728 hERG inhibition (predictor II) Non-inhibitor 0.8711
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9375000000-a05128f110650a300f44 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-2235eb6c96e70f89e22f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0229-0198000000-ff30778bdb14f2257ad7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0009000000-e11b2c0ab331dfd28814 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0091000000-cae54cded9ed6f0e3b39 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0rk9-2791000000-faefe0a6097f3f37a9ab Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fs-0191000000-76012f36faa93d14173e 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]- 172.92613 predictedDeepCCS 1.0 (2019) [M+H]+ 175.28415 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.8725 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Klebsiella pneumoniae
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Beta-lactamase activity
- Gene Name
- bla
- Uniprot ID
- P0AD64
- Uniprot Name
- Beta-lactamase SHV-1
- Molecular Weight
- 31223.635 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
- Enterobacter cloacae
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name
- ampC
- Uniprot ID
- P05364
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41301.33 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]
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- Not Available
- Gene Name
- bla
- Uniprot ID
- P0AD63
- Uniprot Name
- Beta-lactamase SHV-1
- Molecular Weight
- 31223.635 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52