Deacetoxycephalosporin C
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Identification
- Generic Name
- Deacetoxycephalosporin C
- DrugBank Accession Number
- DB03938
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.382
Monoisotopic: 357.099456045 - Chemical Formula
- C14H19N3O6S
- Synonyms
- DAOC
- De(acetyloxy)cephalosporin C
- Deacetoxycephalosporin C
- Deacetoxycephalosporin-C
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDeacetoxycephalosporin C synthase Not Available Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602) - 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 softwareAcetazolamide The therapeutic efficacy of Acetazolamide can be decreased when used in combination with Deacetoxycephalosporin C. Amifampridine The risk or severity of seizure can be increased when Deacetoxycephalosporin C is combined with Amifampridine. Amobarbital The therapeutic efficacy of Amobarbital can be decreased when used in combination with Deacetoxycephalosporin C. Brexanolone The therapeutic efficacy of Brexanolone can be decreased when used in combination with Deacetoxycephalosporin C. Brivaracetam The therapeutic efficacy of Brivaracetam can be decreased when used in combination with Deacetoxycephalosporin C. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Lactams
- Sub Class
- Beta lactams
- Direct Parent
- Cephalosporins
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / D-alpha-amino acids / Medium-chain fatty acids / Heterocyclic fatty acids / 1,3-thiazines / N-acyl amines / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Amino acids show 10 more
- Substituents
- Aliphatic heteropolycyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Azacycle / Azetidine / Carbonyl group / Carboxamide group show 26 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- cephalosporin (CHEBI:18229)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 26924-74-3
- InChI Key
- NNQIJOYQWYKBOW-JWKOBGCHSA-N
- InChI
- InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
- IUPAC Name
- (6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- SMILES
- [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O
References
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 2.51 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.5 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.84 Chemaxon pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.03 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 84.5 m3·mol-1 Chemaxon Polarizability 34.95 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 - 0.9045 Blood Brain Barrier - 0.9943 Caco-2 permeable - 0.8332 P-glycoprotein substrate Substrate 0.7979 P-glycoprotein inhibitor I Non-inhibitor 0.8976 P-glycoprotein inhibitor II Non-inhibitor 0.997 Renal organic cation transporter Non-inhibitor 0.9465 CYP450 2C9 substrate Non-substrate 0.858 CYP450 2D6 substrate Non-substrate 0.8265 CYP450 3A4 substrate Non-substrate 0.5057 CYP450 1A2 substrate Non-inhibitor 0.8655 CYP450 2C9 inhibitor Non-inhibitor 0.8901 CYP450 2D6 inhibitor Non-inhibitor 0.9273 CYP450 2C19 inhibitor Non-inhibitor 0.8582 CYP450 3A4 inhibitor Non-inhibitor 0.8934 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9568 Ames test Non AMES toxic 0.7337 Carcinogenicity Non-carcinogens 0.9549 Biodegradation Not ready biodegradable 0.8972 Rat acute toxicity 1.8680 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9907 hERG inhibition (predictor II) Non-inhibitor 0.935
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0839000000-816a5b2d3890b2a77ced Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0849000000-2ad06d131289b4c52947 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2935000000-43d0ce4a2debb387455b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-1935000000-10ad5ee688031b5fc6a3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fu-2930000000-0fe95264b68bb71131fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-7933000000-a2c2b9cd05fb90e71fb5 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]- 199.9143163 predictedDarkChem Lite v0.1.0 [M-H]- 185.4190163 predictedDarkChem Lite v0.1.0 [M-H]- 182.60437 predictedDeepCCS 1.0 (2019) [M+H]+ 198.6023163 predictedDarkChem Lite v0.1.0 [M+H]+ 182.2400163 predictedDarkChem Lite v0.1.0 [M+H]+ 185.00002 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.6823163 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.3702163 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.91254 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDeacetoxycephalosporin C synthase
- Kind
- Protein
- Organism
- Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)
- Pharmacological action
- Unknown
- General Function
- L-ascorbic acid binding
- Specific Function
- Catalyzes the step from penicillin N to deacetoxy-cephalosporin C.
- Gene Name
- cefE
- Uniprot ID
- P18548
- Uniprot Name
- Deacetoxycephalosporin C synthase
- Molecular Weight
- 34555.38 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52