7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem
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Identification
- Generic Name
- 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem
- DrugBank Accession Number
- DB02816
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 266.276
Monoisotopic: 266.047360896 - Chemical Formula
- C10H10N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Enterobacter cloacae - 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. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- 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
- Alternative Parents
- Para thiazepines / Vinylogous thioesters / Vinylogous amides / Triazoles / Heteroaromatic compounds / Thioenol ethers / Monocarboxylic acids and derivatives / Enamines / Dialkylamines / Carboxylic acids show 5 more
- Substituents
- 1,2,3-triazole / Aldehyde / Allylamine / Alpha-amino acid / Amine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- triazoles, thiazepinemonocarboxylic acid (CHEBI:42441)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BCPHJDLBOJMWOD-VIFPVBQESA-N
- InChI
- InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1
- IUPAC Name
- (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
- SMILES
- [H][C@@]1(SC=C(NC=C1C=O)C(O)=O)C1=CN(C)N=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288206
- PubChem Substance
- 46504939
- ChemSpider
- 4450415
- ZINC
- ZINC000103541321
- PDBe Ligand
- FDT
- PDB Entries
- 1y54
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 1.99 mg/mL ALOGPS logP -0.1 ALOGPS logP -0.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 5.14 Chemaxon pKa (Strongest Basic) 0.034 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.11 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 77.74 m3·mol-1 Chemaxon Polarizability 24.72 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9766 Blood Brain Barrier - 0.8331 Caco-2 permeable - 0.5456 P-glycoprotein substrate Substrate 0.5374 P-glycoprotein inhibitor I Non-inhibitor 0.8294 P-glycoprotein inhibitor II Non-inhibitor 0.9907 Renal organic cation transporter Non-inhibitor 0.9459 CYP450 2C9 substrate Non-substrate 0.6216 CYP450 2D6 substrate Non-substrate 0.831 CYP450 3A4 substrate Non-substrate 0.6582 CYP450 1A2 substrate Non-inhibitor 0.671 CYP450 2C9 inhibitor Non-inhibitor 0.7148 CYP450 2D6 inhibitor Non-inhibitor 0.8878 CYP450 2C19 inhibitor Non-inhibitor 0.6825 CYP450 3A4 inhibitor Non-inhibitor 0.8794 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7788 Ames test Non AMES toxic 0.5609 Carcinogenicity Non-carcinogens 0.8484 Biodegradation Not ready biodegradable 0.9383 Rat acute toxicity 2.4597 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9757 hERG inhibition (predictor II) Non-inhibitor 0.8806
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-6980000000-9309ed386ffa6c139ce2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-b4e546c4cebaf9052576 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-0790000000-6141fe7d3198da159769 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0292-0590000000-66761fe8c5a5f94566dc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0910000000-f3c40b9118827bcf6b78 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-2940000000-ecef0dc74df87af6c558 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002g-4900000000-c3489c1824c3fe2b8ee4 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]- 152.10219 predictedDeepCCS 1.0 (2019) [M+H]+ 154.49791 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.41042 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Enterobacter cloacae
- Pharmacological action
- Unknown
- General Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Specific Function
- beta-lactamase activity
- Gene Name
- ampC
- Uniprot ID
- P05364
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41301.33 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52