NAV

Penicillin G Acyl-Serine

Identification

Generic Name
Penicillin G Acyl-Serine
DrugBank Accession Number
DB02968
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 437.467
Monoisotopic: 437.125670795
Chemical Formula
C19H23N3O7S
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
URegulatory protein BlaR1Not AvailableStaphylococcus aureus
UBeta-lactam-inducible penicillin-binding proteinNot AvailableStaphylococcus aureus
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
AcebutololThe risk or severity of hyperkalemia can be increased when Acebutolol is combined with Penicillin G Acyl-Serine.
AceclofenacThe risk or severity of hyperkalemia can be increased when Penicillin G Acyl-Serine is combined with Aceclofenac.
AcemetacinThe risk or severity of hyperkalemia can be increased when Penicillin G Acyl-Serine is combined with Acemetacin.
Acetylsalicylic acidThe risk or severity of hyperkalemia can be increased when Acetylsalicylic acid is combined with Penicillin G Acyl-Serine.
AlclofenacThe risk or severity of hyperkalemia can be increased when Penicillin G Acyl-Serine is combined with Alclofenac.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
  • Treponema pallidum
  • Streptococcus pyogenes
  • Streptococcus pneumoniae
  • Streptococcus agalactiae
  • Staphylococcus saprophyticus
  • Neisseria meningitidis
  • Leptospira interrogans
  • Clostridium perfringens

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
USNINKBPBVKHHZ-CYUUQNCZSA-L
InChI
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
IUPAC Name
(2S)-2-amino-3-{[(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(1-oxido-2-phenylethylidene)amino]acetyl]oxy}propanoate
SMILES
[H][C@](N)(COC(=O)[C@@]([H])(N=C([O-])CC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C([O-])=O

References

General References
Not Available
PubChem Compound
131704224
PubChem Substance
46509100
ChemSpider
25060801
PDB Entries
6bsr

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 Solubility0.106 mg/mLALOGPS
logP-0.75ALOGPS
logP-3.5Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.32Chemaxon
pKa (Strongest Basic)8.61Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area177.2 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity128.06 m3·mol-1Chemaxon
Polarizability42.33 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9523
Blood Brain Barrier-0.8284
Caco-2 permeable-0.6749
P-glycoprotein substrateSubstrate0.6258
P-glycoprotein inhibitor INon-inhibitor0.9287
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9408
CYP450 2C9 substrateNon-substrate0.8755
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.5627
CYP450 1A2 substrateNon-inhibitor0.7557
CYP450 2C9 inhibitorNon-inhibitor0.8704
CYP450 2D6 inhibitorNon-inhibitor0.8694
CYP450 2C19 inhibitorNon-inhibitor0.7401
CYP450 3A4 inhibitorNon-inhibitor0.7709
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6717
Ames testNon AMES toxic0.794
CarcinogenicityNon-carcinogens0.8258
BiodegradationNot ready biodegradable0.9452
Rat acute toxicity2.3961 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9993
hERG inhibition (predictor II)Non-inhibitor0.9455
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.41667
predicted
DeepCCS 1.0 (2019)
[M+H]+196.31209
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.9817
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Regulatory protein BlaR1
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Penicillin binding
Specific Function
BlaR1 is a potential penicillin-binding protein required for induction of beta-lactamase.
Gene Name
blaR1
Uniprot ID
P18357
Uniprot Name
Regulatory protein BlaR1
Molecular Weight
69245.05 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]
Details2. Beta-lactam-inducible penicillin-binding protein
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Penicillin binding
Specific Function
Not Available
Gene Name
pbp
Uniprot ID
P07944
Uniprot Name
Beta-lactam-inducible penicillin-binding protein
Molecular Weight
76462.775 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