Identification

Generic Name
3-Oxo-Pentadecanoic Acid
DrugBank Accession Number
DB04039
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 256.381
Monoisotopic: 256.203844762
Chemical Formula
C15H28O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
UVitamin B12 transporter BtuBNot AvailableEscherichia coli (strain K12)
UColicin-E3Not AvailableEscherichia coli
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
Adverseeffects
Improve decision support & research outcomes
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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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Long-chain fatty acids
Alternative Parents
Methyl-branched fatty acids / Keto fatty acids / Beta-keto acids and derivatives / Beta-hydroxy ketones / 1,3-dicarbonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
1,3-dicarbonyl compound / Aliphatic acyclic compound / Beta-hydroxy ketone / Beta-keto acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Keto acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Oxo fatty acids (LMFA01060103)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CJTNJZWHYGHVCD-UHFFFAOYSA-N
InChI
InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)
IUPAC Name
3-oxopentadecanoic acid
SMILES
CCCCCCCCCCCCC(=O)CC(O)=O

References

General References
Not Available
PubChem Compound
4476947
PubChem Substance
46507658
ChemSpider
3675092
ZINC
ZINC000014881012
PDBe Ligand
LIM
PDB Entries
1fcp / 1ujw / 2fcp

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 Solubility0.00211 mg/mLALOGPS
logP5.06ALOGPS
logP5.14ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity73.18 m3·mol-1ChemAxon
Polarizability31.76 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9797
Blood Brain Barrier+0.947
Caco-2 permeable+0.6888
P-glycoprotein substrateNon-substrate0.5848
P-glycoprotein inhibitor INon-inhibitor0.9272
P-glycoprotein inhibitor IINon-inhibitor0.8506
Renal organic cation transporterNon-inhibitor0.9201
CYP450 2C9 substrateNon-substrate0.8066
CYP450 2D6 substrateNon-substrate0.8909
CYP450 3A4 substrateNon-substrate0.692
CYP450 1A2 substrateNon-inhibitor0.6309
CYP450 2C9 inhibitorNon-inhibitor0.9118
CYP450 2D6 inhibitorNon-inhibitor0.9396
CYP450 2C19 inhibitorNon-inhibitor0.9318
CYP450 3A4 inhibitorNon-inhibitor0.9187
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9689
Ames testNon AMES toxic0.9688
CarcinogenicityNon-carcinogens0.6349
BiodegradationReady biodegradable0.9072
Rat acute toxicity1.8230 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9151
hERG inhibition (predictor II)Non-inhibitor0.8971
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

Drugtargets2
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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]
  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. [Article]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Receptor activity
Specific Function
Involved in the active translocation of vitamin B12 (cyanocobalamin) across the outer membrane to the periplasmic space. It derives its energy for transport by interacting with the trans-periplasmi...
Gene Name
btuB
Uniprot ID
P06129
Uniprot Name
Vitamin B12 transporter BtuB
Molecular Weight
68406.715 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
Escherichia coli
Pharmacological action
Unknown
General Function
Rna binding
Specific Function
Inactivates ribosomes by hydrolyzing 16S RNA in 30S ribosomes at a specific site.Colicins are polypeptide toxins produced by and active against E.coli and closely related bacteria.
Gene Name
ceaC
Uniprot ID
P00646
Uniprot Name
Colicin-E3
Molecular Weight
57962.76 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52