Cephalosporin analog
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Identification
- Generic Name
- Cephalosporin analog
- DrugBank Accession Number
- DB02136
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 750.773
Monoisotopic: 750.25305615 - Chemical Formula
- C32H42N6O13S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-alanyl-D-alanine carboxypeptidase Not Available Streptomyces sp. (strain R61) - 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 Cephalosporin analog. Amifampridine The risk or severity of seizure can be increased when Cephalosporin analog is combined with Amifampridine. Amobarbital The therapeutic efficacy of Amobarbital can be decreased when used in combination with Cephalosporin analog. Brexanolone The therapeutic efficacy of Brexanolone can be decreased when used in combination with Cephalosporin analog. Brivaracetam The therapeutic efficacy of Brivaracetam can be decreased when used in combination with Cephalosporin analog. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Glutamine and derivatives / Tetracarboxylic acids and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Alanine and derivatives / Phenylacetamides / 1,3-thiazines / N-acyl amines / Acetamides / Secondary carboxylic acid amides show 8 more
- Substituents
- Acetamide / Alanine or derivatives / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- tripeptide, thiazinemonocarboxylic acid, 1,3-thiazine (CHEBI:41424)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PEUIVMLYMKXUBF-PULJXETJSA-N
- InChI
- InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1
- IUPAC Name
- (2R)-2-[(R)-carboxy(2-phenylacetamido)methyl]-5-[(3S)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
- SMILES
- [H][C@]1(NC(C(O)=O)=C(CC[C@H](NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O)CS1)[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753890
- PubChem Substance
- 46509008
- ChemSpider
- 16743898
- ZINC
- ZINC000150342633
- PDBe Ligand
- CEH
- PDB Entries
- 1hvb
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 0.0329 mg/mL ALOGPS logP -0.27 ALOGPS logP -2 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.22 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 306.73 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 179.8 m3·mol-1 Chemaxon Polarizability 74.16 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9638 Blood Brain Barrier - 0.9815 Caco-2 permeable - 0.7075 P-glycoprotein substrate Substrate 0.8393 P-glycoprotein inhibitor I Non-inhibitor 0.5364 P-glycoprotein inhibitor II Non-inhibitor 0.9663 Renal organic cation transporter Non-inhibitor 0.9268 CYP450 2C9 substrate Non-substrate 0.7883 CYP450 2D6 substrate Non-substrate 0.823 CYP450 3A4 substrate Substrate 0.5899 CYP450 1A2 substrate Non-inhibitor 0.8113 CYP450 2C9 inhibitor Non-inhibitor 0.7297 CYP450 2D6 inhibitor Non-inhibitor 0.9188 CYP450 2C19 inhibitor Non-inhibitor 0.7191 CYP450 3A4 inhibitor Non-inhibitor 0.7967 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7942 Ames test Non AMES toxic 0.7996 Carcinogenicity Non-carcinogens 0.9551 Biodegradation Not ready biodegradable 0.9383 Rat acute toxicity 2.4510 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9715 hERG inhibition (predictor II) Non-inhibitor 0.7168
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 249.3856 predictedDeepCCS 1.0 (2019) [M+H]+ 251.28099 predictedDeepCCS 1.0 (2019) [M+Na]+ 257.31873 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsD-alanyl-D-alanine carboxypeptidase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52