Identification

Generic Name
3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
DrugBank Accession Number
DB08081
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 241.2836
Monoisotopic: 241.131408101
Chemical Formula
C12H19NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTranscriptional activator protein TraRNot AvailableAgrobacterium tumefaciens
UProbable transcriptional activator protein TraRNot AvailableRhizobium sp. (strain NGR234)
UProbable transcriptional repressor TraMNot AvailableRhizobium sp. (strain NGR234)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid esters / Acyl-L-homoserine lactones / N-acyl amines / Gamma butyrolactones / 1,3-dicarbonyl compounds / Tetrahydrofurans / Secondary carboxylic acid amides / Ketones / Carboxylic acid esters / Oxacyclic compounds
show 5 more
Substituents
1,3-dicarbonyl compound / Acyl-homoserine lactone / Acyl-l-homoserine lactone / Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acyl / Fatty amide
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
fatty amide, butan-4-olide (CHEBI:43778) / Fatty acyl homoserine lactones (C11841) / Fatty acyl homoserine lactones (LMFA08030004)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FXCMGCFNLNFLSH-JTQLQIEISA-N
InChI
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
IUPAC Name
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
SMILES
[H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCC

References

General References
Not Available
KEGG Compound
C11841
PubChem Compound
127293
PubChem Substance
99444552
ChemSpider
112971
BindingDB
50351511
ChEMBL
CHEMBL463321
ZINC
ZINC000004102231
PDBe Ligand
LAE
PDB Entries
1h0m / 1l3l / 2q0o / 4y17 / 6jst

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 Solubility4.28 mg/mLALOGPS
logP0.96ALOGPS
logP1.17ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.47 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.18 m3·mol-1ChemAxon
Polarizability25.36 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.984
Blood Brain Barrier+0.8141
Caco-2 permeable-0.5899
P-glycoprotein substrateNon-substrate0.6643
P-glycoprotein inhibitor INon-inhibitor0.6453
P-glycoprotein inhibitor IINon-inhibitor0.7288
Renal organic cation transporterNon-inhibitor0.875
CYP450 2C9 substrateNon-substrate0.765
CYP450 2D6 substrateNon-substrate0.8237
CYP450 3A4 substrateSubstrate0.5431
CYP450 1A2 substrateNon-inhibitor0.8258
CYP450 2C9 inhibitorNon-inhibitor0.8956
CYP450 2D6 inhibitorNon-inhibitor0.9433
CYP450 2C19 inhibitorNon-inhibitor0.8277
CYP450 3A4 inhibitorNon-inhibitor0.9285
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8253
Ames testNon AMES toxic0.7837
CarcinogenicityNon-carcinogens0.9508
BiodegradationReady biodegradable0.9056
Rat acute toxicity1.9355 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9424
hERG inhibition (predictor II)Non-inhibitor0.9496
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-MSNot Available
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

Targets

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Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Dna binding
Specific Function
Positive regulation of conjugal transfer of Ti plasmids. TraR activates target genes in the presence of AAI and also activates traR and traI themselves.
Gene Name
traR
Uniprot ID
P33905
Uniprot Name
Transcriptional activator protein TraR
Molecular Weight
26733.305 Da
References
  1. 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. [Article]
Kind
Protein
Organism
Rhizobium sp. (strain NGR234)
Pharmacological action
Unknown
General Function
Dna binding
Specific Function
Positive regulation of conjugal transfer. TraR activates target genes in the presence of AAI and also activates traR and traI themselves (By similarity).
Gene Name
traR
Uniprot ID
P55407
Uniprot Name
Probable transcriptional activator protein TraR
Molecular Weight
26287.205 Da
References
  1. 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. [Article]
Kind
Protein
Organism
Rhizobium sp. (strain NGR234)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Acts to antagonize TraR-dependent activation.
Gene Name
traM
Uniprot ID
P55408
Uniprot Name
Probable transcriptional repressor TraM
Molecular Weight
12203.22 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52