Hydrolyzed Cephalothin

Identification

Name
Hydrolyzed Cephalothin
Accession Number
DB02247  (EXPT01964, EXPT00890)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 356.417
Monoisotopic: 356.050063012
Chemical Formula
C14H16N2O5S2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
AcetaminophenHydrolyzed Cephalothin may decrease the excretion rate of Acetaminophen which could result in a higher serum level.
Acetylsalicylic acidThe risk or severity of nephrotoxicity can be increased when Acetylsalicylic acid is combined with Hydrolyzed Cephalothin.
AlprazolamHydrolyzed Cephalothin may decrease the excretion rate of Alprazolam which could result in a higher serum level.
AmikacinThe risk or severity of nephrotoxicity can be increased when Amikacin is combined with Hydrolyzed Cephalothin.
AmitriptylineHydrolyzed Cephalothin may decrease the excretion rate of Amitriptyline which could result in a higher serum level.
AmlodipineHydrolyzed Cephalothin may decrease the excretion rate of Amlodipine which could result in a higher serum level.
AmoxicillinHydrolyzed Cephalothin may decrease the excretion rate of Amoxicillin which could result in a higher serum level.
AmphetamineHydrolyzed Cephalothin may decrease the excretion rate of Amphetamine which could result in a higher serum level.
AmpicillinHydrolyzed Cephalothin may decrease the excretion rate of Ampicillin which could result in a higher serum level.
AuranofinHydrolyzed Cephalothin may decrease the excretion rate of Auranofin which could result in a higher serum level.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288660
PubChem Substance
46508343
ChemSpider
4450777
HET
KCP
PDB Entries
1kvl

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0374 mg/mLALOGPS
logP0.83ALOGPS
logP1.02ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.73 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.95 m3·mol-1ChemAxon
Polarizability33.68 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7811
Blood Brain Barrier-0.9529
Caco-2 permeable-0.7279
P-glycoprotein substrateSubstrate0.7414
P-glycoprotein inhibitor INon-inhibitor0.8616
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9453
CYP450 2C9 substrateNon-substrate0.7746
CYP450 2D6 substrateNon-substrate0.8072
CYP450 3A4 substrateNon-substrate0.5491
CYP450 1A2 substrateNon-inhibitor0.8112
CYP450 2C9 inhibitorNon-inhibitor0.7667
CYP450 2D6 inhibitorNon-inhibitor0.9275
CYP450 2C19 inhibitorNon-inhibitor0.7555
CYP450 3A4 inhibitorNon-inhibitor0.9541
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7914
Ames testNon AMES toxic0.7866
CarcinogenicityNon-carcinogens0.9485
BiodegradationNot ready biodegradable0.7211
Rat acute toxicity2.3632 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9901
hERG inhibition (predictor II)Non-inhibitor0.9429
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-acyl-l-alpha-amino acid / Meta-thiazine / Dicarboxylic acid or derivatives / Thiophene / Heteroaromatic compound / Carboxamide group / Secondary carboxylic acid amide / Amino acid / Carboxylic acid / Secondary aliphatic amine
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
thiophenes, thiazinemonocarboxylic acid, 1,3-thiazine (CHEBI:43487)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2018 04:48