Moxalactam Derivative

Identification

Name
Moxalactam Derivative
Accession Number
DB02588  (EXPT02215)
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: 406.3435
Monoisotopic: 406.101230184
Chemical Formula
C18H18N2O9
InChI Key
GOYCBKVVHGALFQ-RZAIGCCYSA-N
InChI
InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1
IUPAC Name
(2R)-2-[(1R)-1-{[(2S)-2-carboxy-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
SMILES
[H][[email protected]@](C(O)=O)(C(O)=N[[email protected]](OC)(C=O)[[email protected]@]1([H])OCC(=C)C(=N1)C(O)=O)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia coli (strain K12)
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
131704211
PubChem Substance
46506599
ChemSpider
26328061
HET
MOX
PDB Entries
1fco / 1i5q

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 Solubility0.141 mg/mLALOGPS
logP1.3ALOGPS
logP2.21ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area175.31 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.35 m3·mol-1ChemAxon
Polarizability37 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8196
Blood Brain Barrier-1.0
Caco-2 permeable-0.6744
P-glycoprotein substrateSubstrate0.8161
P-glycoprotein inhibitor INon-inhibitor0.6713
P-glycoprotein inhibitor IINon-inhibitor0.6452
Renal organic cation transporterNon-inhibitor0.9366
CYP450 2C9 substrateNon-substrate0.8483
CYP450 2D6 substrateNon-substrate0.8706
CYP450 3A4 substrateSubstrate0.6358
CYP450 1A2 substrateNon-inhibitor0.807
CYP450 2C9 inhibitorNon-inhibitor0.8242
CYP450 2D6 inhibitorNon-inhibitor0.8963
CYP450 2C19 inhibitorNon-inhibitor0.7774
CYP450 3A4 inhibitorNon-inhibitor0.7485
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7646
Ames testNon AMES toxic0.5666
CarcinogenicityNon-carcinogens0.9284
BiodegradationNot ready biodegradable0.9854
Rat acute toxicity2.3783 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.8606
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
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name
ampC
Uniprot ID
P00811
Uniprot Name
Beta-lactamase
Molecular Weight
41555.3 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:00