Identification
- Generic Name
- Hydrolyzed Cephalothin
- DrugBank Accession Number
- DB02247
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Hydrolyzed Cephalothin (DB02247)
- Weight
- Average: 356.417
Monoisotopic: 356.050063012 - Chemical Formula
- C14H16N2O5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 Not Available Escherichia coli (strain K12) - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbacavir Hydrolyzed Cephalothin may decrease the excretion rate of Abacavir which could result in a higher serum level. Aceclofenac The risk or severity of nephrotoxicity can be increased when Hydrolyzed Cephalothin is combined with Aceclofenac. Acemetacin The risk or severity of nephrotoxicity can be increased when Hydrolyzed Cephalothin is combined with Acemetacin. Acetaminophen Hydrolyzed Cephalothin may decrease the excretion rate of Acetaminophen which could result in a higher serum level. Acetylsalicylic acid The risk or severity of nephrotoxicity can be increased when Acetylsalicylic acid is combined with Hydrolyzed Cephalothin. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids
- Alternative Parents
- 1,3-thiazines / Dicarboxylic acids and derivatives / Thiophenes / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids / Thiohemiaminal derivatives / Azacyclic compounds / Carboxylic acids / Dialkylamines show 6 more
- Substituents
- Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkylthioether / Dicarboxylic acid or derivatives / Enamine show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiophenes, thiazinemonocarboxylic acid, 1,3-thiazine (CHEBI:43487)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JRYZEMHNDUZNMI-RYUDHWBXSA-N
- InChI
- InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
- IUPAC Name
- (2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
- SMILES
- [H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)[C@@]1([H])NC(C(O)=O)=C(C)CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288660
- PubChem Substance
- 46508343
- ChemSpider
- 4450777
- ZINC
- ZINC000002043394
- PDBe Ligand
- KCP
- PDB Entries
- 1kvl
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 0.0374 mg/mL ALOGPS logP 0.83 ALOGPS logP 1.02 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon pKa (Strongest Basic) -0.28 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.95 m3·mol-1 Chemaxon Polarizability 33.68 Å3 Chemaxon Number of Rings 2 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 - 0.7811 Blood Brain Barrier - 0.9529 Caco-2 permeable - 0.7279 P-glycoprotein substrate Substrate 0.7414 P-glycoprotein inhibitor I Non-inhibitor 0.8616 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9453 CYP450 2C9 substrate Non-substrate 0.7746 CYP450 2D6 substrate Non-substrate 0.8072 CYP450 3A4 substrate Non-substrate 0.5491 CYP450 1A2 substrate Non-inhibitor 0.8112 CYP450 2C9 inhibitor Non-inhibitor 0.7667 CYP450 2D6 inhibitor Non-inhibitor 0.9275 CYP450 2C19 inhibitor Non-inhibitor 0.7555 CYP450 3A4 inhibitor Non-inhibitor 0.9541 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7914 Ames test Non AMES toxic 0.7866 Carcinogenicity Non-carcinogens 0.9485 Biodegradation Not ready biodegradable 0.7211 Rat acute toxicity 2.3632 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9901 hERG inhibition (predictor II) Non-inhibitor 0.9429
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03du-9525000000-4e0018a7eec33ec15007 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0119000000-58aa396fae83fa78234d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-4915000000-75719a75935cf1f65426 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0075-3923000000-ecb4e9d5fdc76c702eab Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ss-5921000000-ae1b4c727980028c23c7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uym-2793000000-c9f796c6a0346a521546 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-9301000000-f46b74857932192ee612 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]- 187.55428 predictedDeepCCS 1.0 (2019) [M+H]+ 189.81075 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.73413 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- 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
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 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