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5-Oxoprolinal

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Identification

Generic Name
5-Oxoprolinal
DrugBank Accession Number
DB03901
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 113.1146
Monoisotopic: 113.047678473
Chemical Formula
C5H7NO2
Synonyms
  • (2S)-5-Oxo-2-pyrrolidinecarbaldehyde
  • 5-Ketoprolinal
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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
UAcidic cytochrome c3Not AvailableDesulfovibrio africanus
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
96914-00-0
InChI Key
XBGYMVTXOUKXLG-BYPYZUCNSA-N
InChI
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1
IUPAC Name
(2S)-5-oxopyrrolidine-2-carbaldehyde
SMILES
O=C[C@@H]1CCC(=O)N1

References

General References
Not Available
PubChem Compound
130336
PubChem Substance
46508861
ChemSpider
115327
ZINC
ZINC000005133419
PDBe Ligand
CGN
PDB Entries
1i3u / 3cao / 3car

Clinical Trials

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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
logP-1Chemaxon
pKa (Strongest Acidic)11.75Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity27.16 m3·mol-1Chemaxon
Polarizability10.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.9974
Caco-2 permeable+0.5131
P-glycoprotein substrateNon-substrate0.8117
P-glycoprotein inhibitor INon-inhibitor0.9228
P-glycoprotein inhibitor IINon-inhibitor0.9913
Renal organic cation transporterNon-inhibitor0.846
CYP450 2C9 substrateNon-substrate0.845
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.6037
CYP450 1A2 substrateNon-inhibitor0.9277
CYP450 2C9 inhibitorNon-inhibitor0.9656
CYP450 2D6 inhibitorNon-inhibitor0.9536
CYP450 2C19 inhibitorNon-inhibitor0.9532
CYP450 3A4 inhibitorNon-inhibitor0.9946
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9787
Ames testNon AMES toxic0.8529
CarcinogenicityNon-carcinogens0.9607
BiodegradationReady biodegradable0.9149
Rat acute toxicity1.3595 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9708
hERG inhibition (predictor II)Non-inhibitor0.9828
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-5e5df0dbaec2967ae4c0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qa-9200000000-7684efe9ebfc7effa825
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9400000000-5b8483f97d2d8f6bed1b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2220810ff0a29907af24
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9000000000-a3aa25c64e89a2593111
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9f749fe738f040726d6c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f8dc010e43657c8747f6
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]-121.982544
predicted
DeepCCS 1.0 (2019)
[M+H]+124.505104
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.02676
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acidic cytochrome c3
Kind
Protein
Organism
Desulfovibrio africanus
Pharmacological action
Unknown
General Function
Exchanges electrons specifically with the basic cytochrome c3.
Specific Function
electron transfer activity
Gene Name
Not Available
Uniprot ID
P94690
Uniprot Name
Acidic cytochrome c3
Molecular Weight
13856.38 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