NAV

4-Oxosebacic Acid

Identification

Generic Name
4-Oxosebacic Acid
DrugBank Accession Number
DB02260
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 216.231
Monoisotopic: 216.099773622
Chemical Formula
C10H16O5
Synonyms
Not Available
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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
UDelta-aminolevulinic acid dehydrataseNot AvailableHumans
UDelta-aminolevulinic acid dehydrataseNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Medium-chain keto acids and derivatives
Direct Parent
Medium-chain keto acids and derivatives
Alternative Parents
Gamma-keto acids and derivatives / Dicarboxylic acids and derivatives / Ketones / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Gamma-keto acid / Hydrocarbon derivative / Ketone / Medium-chain keto acid / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XTQIBFVBYWIHIP-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
IUPAC Name
4-oxodecanedioic acid
SMILES
OC(=O)CCCCCC(=O)CCC(O)=O

References

General References
Not Available
PubChem Compound
1755
PubChem Substance
46507437
ChemSpider
1691
ZINC
ZINC000003074811
PDBe Ligand
4OX
PDB Entries
1gjp / 1l6y

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 Solubility2.23 mg/mLALOGPS
logP0.51ALOGPS
logP1.09Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)4.31Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.67 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity51.78 m3·mol-1Chemaxon
Polarizability22.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6452
Blood Brain Barrier+0.7365
Caco-2 permeable-0.6461
P-glycoprotein substrateNon-substrate0.6915
P-glycoprotein inhibitor INon-inhibitor0.9766
P-glycoprotein inhibitor IINon-inhibitor0.822
Renal organic cation transporterNon-inhibitor0.9231
CYP450 2C9 substrateNon-substrate0.8553
CYP450 2D6 substrateNon-substrate0.9043
CYP450 3A4 substrateNon-substrate0.7196
CYP450 1A2 substrateNon-inhibitor0.9201
CYP450 2C9 inhibitorNon-inhibitor0.9395
CYP450 2D6 inhibitorNon-inhibitor0.9695
CYP450 2C19 inhibitorNon-inhibitor0.9662
CYP450 3A4 inhibitorNon-inhibitor0.9591
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9885
Ames testNon AMES toxic0.8959
CarcinogenicityNon-carcinogens0.8402
BiodegradationReady biodegradable0.9389
Rat acute toxicity1.4765 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9135
hERG inhibition (predictor II)Non-inhibitor0.9427
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-MSsplash10-0udm-7900000000-d7e79f5616a4861e932b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-6614fefc9ce2de140de8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0960000000-09be258b0931f9b3cca9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9300000000-86aef4f9370c56a6e5cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-a75fee957e1d75097a52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066v-9000000000-31cb42d99314b14483f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mk-9100000000-e1533bbb2eeb5d2c1c06
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]-143.12674
predicted
DeepCCS 1.0 (2019)
[M+H]+146.93687
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.47311
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Delta-aminolevulinic acid dehydratase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen.
Gene Name
ALAD
Uniprot ID
P13716
Uniprot Name
Delta-aminolevulinic acid dehydratase
Molecular Weight
36294.485 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]
Details2. Delta-aminolevulinic acid dehydratase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen.
Gene Name
hemB
Uniprot ID
P0ACB2
Uniprot Name
Delta-aminolevulinic acid dehydratase
Molecular Weight
35624.365 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52