Nitrocefin Acyl-Serine

Identification

Name
Nitrocefin Acyl-Serine
Accession Number
DB04041  (EXPT02306)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 619.58
Monoisotopic: 619.067897919
Chemical Formula
C24H21N5O11S2
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-[(E)-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[[email protected]]([H])(SC1)[[email protected]]([H])(N=C([O-])CC1=CC=CS1)C(=O)OC[[email protected]]([H])(N)C([O-])=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704267
PubChem Substance
46508561
ChemSpider
25059667
HET
NC1
PDB Entries
1mws / 2uwx

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 Solubility0.00434 mg/mLALOGPS
logP0.3ALOGPS
logP0.074ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area268.84 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity171.47 m3·mol-1ChemAxon
Polarizability57.6 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
SpectrumSpectrum TypeSplash Key
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

Classification
Not classified

Targets

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. [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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:22