Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Cephalothin Group
- DrugBank Accession Number
- DB03450
- Background
Cephalothin group is a solid. This compound belongs to the 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atom in ring positions 1 and 3 respectively, as well as two double bonds. This substance is known to target beta-lactamase Toho-1 and D-alanyl-D-alanine carboxypeptidase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cephalothin Group (DB03450)
- Weight
- Average: 398.454
Monoisotopic: 398.060627698 - Chemical Formula
- C16H18N2O6S2
- 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 UD-alanyl-D-alanine carboxypeptidase Not Available Streptomyces sp. (strain R61) UBeta-lactamase Toho-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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbacavir Cephalothin Group 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 Cephalothin Group is combined with Aceclofenac. Acemetacin The risk or severity of nephrotoxicity can be increased when Cephalothin Group is combined with Acemetacin. Acetaminophen Cephalothin Group 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 Cephalothin Group. - Food Interactions
- Not Available
Categories
- Drug Categories
- 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
- 1,3-thiazines / Dicarboxylic acids and derivatives / Thiophenes / Methyl esters / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids / Thiohemiaminal derivatives / Azacyclic compounds / Carboxylic acids show 7 more
- Substituents
- Aldehyde / Alpha-amino acid or derivatives / Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid ester show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UUWFGEKEQSCSMB-IAQYHMDHSA-N
- InChI
- InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1
- IUPAC Name
- (2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
- SMILES
- [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(CC(=O)OC)CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46936680
- PubChem Substance
- 46506959
- ChemSpider
- 25058774
- ZINC
- ZINC000100033206
- PDBe Ligand
- CEP
- PDB Entries
- 1ceg / 1iyp / 4ivk / 4r0q
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 0.0279 mg/mL ALOGPS logP 0.77 ALOGPS logP 0.13 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.07 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.8 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 96.06 m3·mol-1 Chemaxon Polarizability 38.44 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 - 0.8735 Blood Brain Barrier - 0.9708 Caco-2 permeable - 0.709 P-glycoprotein substrate Substrate 0.8021 P-glycoprotein inhibitor I Non-inhibitor 0.8027 P-glycoprotein inhibitor II Non-inhibitor 0.9967 Renal organic cation transporter Non-inhibitor 0.9072 CYP450 2C9 substrate Non-substrate 0.7925 CYP450 2D6 substrate Non-substrate 0.82 CYP450 3A4 substrate Non-substrate 0.5219 CYP450 1A2 substrate Non-inhibitor 0.7082 CYP450 2C9 inhibitor Non-inhibitor 0.7293 CYP450 2D6 inhibitor Non-inhibitor 0.9083 CYP450 2C19 inhibitor Non-inhibitor 0.7272 CYP450 3A4 inhibitor Non-inhibitor 0.9435 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7551 Ames test Non AMES toxic 0.7803 Carcinogenicity Non-carcinogens 0.9595 Biodegradation Not ready biodegradable 0.8304 Rat acute toxicity 2.3451 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9911 hERG inhibition (predictor II) Non-inhibitor 0.9282
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-0429000000-68f440ea662d3e8546b3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-0129000000-5ab7bfdec07584e84bea Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1359000000-6bb85886da7932b00a67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-022c-1349000000-9fda651f64e59e71640c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0095-2789000000-90c6dbe5da1c8a1c87c6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002e-8933000000-183be1a2f711a34873b0 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]- 183.37645 predictedDeepCCS 1.0 (2019) [M+H]+ 185.77202 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.68452 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptomyces sp. (strain R61)
- Pharmacological action
- Unknown
- General Function
- Serine-type d-ala-d-ala carboxypeptidase activity
- Specific Function
- Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e....
- Gene Name
- Not Available
- Uniprot ID
- P15555
- Uniprot Name
- D-alanyl-D-alanine carboxypeptidase
- Molecular Weight
- 42916.725 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
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- Has strong cefotaxime-hydrolyzing activity.
- Gene Name
- bla
- Uniprot ID
- Q47066
- Uniprot Name
- Beta-lactamase Toho-1
- Molecular Weight
- 31446.6 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