NAV

Nitrocefin Acyl-Serine

Identification

Generic Name
Nitrocefin Acyl-Serine
DrugBank Accession Number
DB04041
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 619.58
Monoisotopic: 619.067897919
Chemical Formula
C24H21N5O11S2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GPHOELDACAWWAE-DEKCOHRESA-L
InChI
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20-,21+/m0/s1
IUPAC Name
(2S)-2-amino-3-{[(2R)-2-[(2R)-4-carboxy-5-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazin-2-yl]-2-{[1-oxido-2-(thiophen-2-yl)ethylidene]amino}acetyl]oxy}propanoate
SMILES
[H]\C(=C(\[H])C1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C1=C(N[C@]([H])(SC1)[C@]([H])(N=C([O-])CC1=CC=CS1)C(=O)OC[C@]([H])(N)C([O-])=O)C(O)=O

References

General References
Not Available
PubChem Compound
131704267
PubChem Substance
46508561
ChemSpider
25059667
PDBe Ligand
NC1
PDB Entries
1mws / 2uwx

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 Solubility0.00434 mg/mLALOGPS
logP0.3ALOGPS
logP0.2Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
pKa (Strongest Basic)8.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area268.84 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity171.47 m3·mol-1Chemaxon
Polarizability57.59 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8236
Blood Brain Barrier-0.8508
Caco-2 permeable-0.6045
P-glycoprotein substrateSubstrate0.6887
P-glycoprotein inhibitor INon-inhibitor0.7435
P-glycoprotein inhibitor IINon-inhibitor0.9894
Renal organic cation transporterNon-inhibitor0.8915
CYP450 2C9 substrateNon-substrate0.8656
CYP450 2D6 substrateNon-substrate0.8193
CYP450 3A4 substrateSubstrate0.5195
CYP450 1A2 substrateNon-inhibitor0.5885
CYP450 2C9 inhibitorNon-inhibitor0.6276
CYP450 2D6 inhibitorNon-inhibitor0.8687
CYP450 2C19 inhibitorNon-inhibitor0.5384
CYP450 3A4 inhibitorInhibitor0.6004
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7531
Ames testAMES toxic0.5322
CarcinogenicityNon-carcinogens0.8582
BiodegradationNot ready biodegradable0.8447
Rat acute toxicity2.5436 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9776
hERG inhibition (predictor II)Non-inhibitor0.7903
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.94026
predicted
DeepCCS 1.0 (2019)
[M+H]+218.92702
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.99428
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. 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