2-(5-fluoro-pentyl)-2-methyl-malonic-acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
2-(5-fluoro-pentyl)-2-methyl-malonic-acid
DrugBank Accession Number
DB16029
Background

2-(5-fluoro-pentyl)-2-methyl-malonic-acid is under investigation in clinical trial NCT00696943 (18F ML-10 for Early Detection of Response of Brain Metastases to SRS).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 205.216
Monoisotopic: 205.09797163
Chemical Formula
C9H15FO4
Synonyms
Not Available
External IDs
  • 18F-ML-10
  • ML-10 F-18
  • ML10 F-18

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
AK3K0K6CM5
CAS number
1236354-10-1
InChI Key
BOYGOAXVKOOCKN-LMANFOLPSA-N
InChI
InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)/i10-1
IUPAC Name
2-[5-(¹⁸F)fluoropentyl]-2-methylpropanedioic acid
SMILES
CC(CCCCC[18F])(C(O)=O)C(O)=O

References

General References
Not Available
ChemSpider
32699106

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedDiagnosticMetastasis to Brain of Unknown Primary1
2Unknown StatusDiagnosticBrain Metastases / Solid Tumors1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.78 mg/mLALOGPS
logP0.46ALOGPS
logP2Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.46Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity46.7 m3·mol-1Chemaxon
Polarizability20.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-0900000000-ec7cf186a1113a685f60
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-eeb0356c31e72ee0c410
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0900-3910000000-57123b43f59f52bc045f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-9500000000-52494728f6ec56f65fcd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0096-9800000000-be22df5b17c995b24c81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03y0-6900000000-e6cc36e6eca16ce05c02
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:02 / Updated at December 20, 2020 03:35