7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
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Identification
- Generic Name
- 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
- DrugBank Accession Number
- DB04342
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 520.473
Monoisotopic: 520.101246958 - Chemical Formula
- C20H20N6O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase OXA-10 Not Available Pseudomonas aeruginosa - 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Phenylacetamides / Oxacephems / 1-hydroxy-2-unsubstituted benzenoids / Alkylarylthioethers / 1,3-dicarbonyl compounds / Dicarboxylic acids and derivatives / Tetrazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides show 9 more
- Substituents
- 1,3-dicarbonyl compound / 1-hydroxy-2-unsubstituted benzenoid / Alkylarylthioether / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Azetidine / Azole / Benzenoid / Beta-lactam show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JWCSIUVGFCSJCK-LIUKBUMOSA-N
- InChI
- InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1
- IUPAC Name
- (6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- SMILES
- CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O
References
- General References
- Not Available
- External Links
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 0.751 mg/mL ALOGPS logP 0.22 ALOGPS logP 0.17 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 206.3 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 133.7 m3·mol-1 Chemaxon Polarizability 47.29 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9253 Blood Brain Barrier - 0.9914 Caco-2 permeable - 0.7721 P-glycoprotein substrate Substrate 0.7268 P-glycoprotein inhibitor I Non-inhibitor 0.7989 P-glycoprotein inhibitor II Inhibitor 0.5 Renal organic cation transporter Non-inhibitor 0.8587 CYP450 2C9 substrate Non-substrate 0.7914 CYP450 2D6 substrate Non-substrate 0.8291 CYP450 3A4 substrate Substrate 0.5676 CYP450 1A2 substrate Non-inhibitor 0.8075 CYP450 2C9 inhibitor Non-inhibitor 0.7409 CYP450 2D6 inhibitor Non-inhibitor 0.8614 CYP450 2C19 inhibitor Non-inhibitor 0.7233 CYP450 3A4 inhibitor Inhibitor 0.5245 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.684 Ames test Non AMES toxic 0.6673 Carcinogenicity Non-carcinogens 0.9182 Biodegradation Not ready biodegradable 0.9144 Rat acute toxicity 2.2482 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9759 hERG inhibition (predictor II) Non-inhibitor 0.5569
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.88928 predictedDeepCCS 1.0 (2019) [M+H]+ 208.28485 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.19737 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase OXA-10
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa
- Pharmacological action
- Unknown
- General Function
- Penicillin binding
- Specific Function
- Hydrolyzes both carbenicillin and oxacillin.
- Gene Name
- bla
- Uniprot ID
- P14489
- Uniprot Name
- Beta-lactamase OXA-10
- Molecular Weight
- 29506.575 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52