N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE

Identification

Generic Name
N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
DrugBank Accession Number
DB07928
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 227.3
Monoisotopic: 227.152143543
Chemical Formula
C12H21NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URegulatory protein SdiANot 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

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 / Tetrahydrofurans / Secondary carboxylic acid amides / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organopnictogen compounds
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Substituents
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 / Gamma butyrolactone
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
fatty amide, butan-4-olide (CHEBI:43199)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JKEJEOJPJVRHMQ-JTQLQIEISA-N
InChI
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
IUPAC Name
N-[(3S)-2-oxooxolan-3-yl]octanamide
SMILES
[H][C@@]1(CCOC1=O)NC(=O)CCCCCCC

References

General References
Not Available
PubChem Compound
6914579
PubChem Substance
99444399
ChemSpider
5290462
BindingDB
50351508
ChEMBL
CHEMBL259352
ZINC
ZINC000043617550
PDBe Ligand
HTF
PDB Entries
2avx / 3qp2

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 Solubility0.833 mg/mLALOGPS
logP2.07ALOGPS
logP1.84Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.71Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.4 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity60.49 m3·mol-1Chemaxon
Polarizability25.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier+0.8984
Caco-2 permeable-0.5393
P-glycoprotein substrateNon-substrate0.6815
P-glycoprotein inhibitor INon-inhibitor0.6793
P-glycoprotein inhibitor IINon-inhibitor0.8719
Renal organic cation transporterNon-inhibitor0.8899
CYP450 2C9 substrateNon-substrate0.7275
CYP450 2D6 substrateNon-substrate0.8138
CYP450 3A4 substrateNon-substrate0.505
CYP450 1A2 substrateNon-inhibitor0.7947
CYP450 2C9 inhibitorNon-inhibitor0.8772
CYP450 2D6 inhibitorNon-inhibitor0.9495
CYP450 2C19 inhibitorNon-inhibitor0.8141
CYP450 3A4 inhibitorNon-inhibitor0.9208
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8787
Ames testNon AMES toxic0.8358
CarcinogenicityNon-carcinogens0.9498
BiodegradationReady biodegradable0.7607
Rat acute toxicity1.8097 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9555
hERG inhibition (predictor II)Non-inhibitor0.9474
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-9500000000-a216b93536c7a6088d41
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-6930000000-d82838a2bdf30883e17b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0590000000-218b304bf94932e13c12
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-a3991b3459f06a328f38
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05oy-4920000000-089f50e6c18c399ac6d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-7c3a589fbe8802c9bc7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-8cf9596e576850854794
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]-167.6112612
predicted
DarkChem Lite v0.1.0
[M-H]-151.08937
predicted
DeepCCS 1.0 (2019)
[M+H]+168.0072612
predicted
DarkChem Lite v0.1.0
[M+H]+153.48494
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.5242612
predicted
DarkChem Lite v0.1.0
[M+Na]+159.39746
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Dna binding
Specific Function
Activates cell division by specifically increasing transcription from one of the two promoters that lie immediately upstream of the ftsQAZ gene cluster. Activates ydiV expression in response to ext...
Gene Name
sdiA
Uniprot ID
P07026
Uniprot Name
Regulatory protein SdiA
Molecular Weight
28117.125 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 21:27 / Updated at June 12, 2020 16:52