Identification
NameNitrocefin Acyl-Serine
Accession NumberDB04041  (EXPT02306)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 619.58
Monoisotopic: 619.067897919
Chemical FormulaC24H21N5O11S2
InChI KeyGPHOELDACAWWAE-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[C@]([H])(SC1)[C@]([H])(N=C([O-])CC1=CC=CS1)C(=O)OC[C@]([H])(N)C([O-])=O)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Beta-lactam-inducible penicillin-binding proteinProteinunknownNot AvailableStaphylococcus aureusP07944 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
ClassificationNot 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 June 11, 2017 20:52