NAV

Cephalosporin analog

Identification

Generic Name
Cephalosporin analog
DrugBank Accession Number
DB02136
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 750.773
Monoisotopic: 750.25305615
Chemical Formula
C32H42N6O13S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UD-alanyl-D-alanine carboxypeptidaseNot AvailableStreptomyces 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
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcetazolamideThe therapeutic efficacy of Acetazolamide can be decreased when used in combination with Cephalosporin analog.
AmifampridineThe risk or severity of seizure can be increased when Cephalosporin analog is combined with Amifampridine.
AmobarbitalThe therapeutic efficacy of Amobarbital can be decreased when used in combination with Cephalosporin analog.
BrexanoloneThe therapeutic efficacy of Brexanolone can be decreased when used in combination with Cephalosporin analog.
BrivaracetamThe 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
PubChem Compound
17753890
PubChem Substance
46509008
ChemSpider
16743898
ZINC
ZINC000150342633
PDBe Ligand
CEH
PDB Entries
1hvb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0329 mg/mLALOGPS
logP-0.27ALOGPS
logP-2Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.22Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area306.73 Å2Chemaxon
Rotatable Bond Count20Chemaxon
Refractivity179.8 m3·mol-1Chemaxon
Polarizability74.16 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9638
Blood Brain Barrier-0.9815
Caco-2 permeable-0.7075
P-glycoprotein substrateSubstrate0.8393
P-glycoprotein inhibitor INon-inhibitor0.5364
P-glycoprotein inhibitor IINon-inhibitor0.9663
Renal organic cation transporterNon-inhibitor0.9268
CYP450 2C9 substrateNon-substrate0.7883
CYP450 2D6 substrateNon-substrate0.823
CYP450 3A4 substrateSubstrate0.5899
CYP450 1A2 substrateNon-inhibitor0.8113
CYP450 2C9 inhibitorNon-inhibitor0.7297
CYP450 2D6 inhibitorNon-inhibitor0.9188
CYP450 2C19 inhibitorNon-inhibitor0.7191
CYP450 3A4 inhibitorNon-inhibitor0.7967
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7942
Ames testNon AMES toxic0.7996
CarcinogenicityNon-carcinogens0.9551
BiodegradationNot ready biodegradable0.9383
Rat acute toxicity2.4510 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9715
hERG inhibition (predictor II)Non-inhibitor0.7168
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gm-4900074800-e2a784e0f1d38bb32391
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3200059500-5773d262479b3b94979a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9500074200-1a1eb3fe489768d5b50c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9100044200-55db12a91355abfb8b1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9300183100-c041b55ddef80e620e85
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8300095300-725cdeb171a88ff558cf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-249.3856
predicted
DeepCCS 1.0 (2019)
[M+H]+251.28099
predicted
DeepCCS 1.0 (2019)
[M+Na]+257.31873
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. D-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52