4,7-Dioxosebacic Acid

Identification

Name
4,7-Dioxosebacic Acid
Accession Number
DB04560  (EXPT01272)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 230.2146
Monoisotopic: 230.07903818
Chemical Formula
C10H14O6
InChI Key
DUAWJQCMZICMIK-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
IUPAC Name
4,7-dioxodecanedioic acid
SMILES
OC(=O)CCC(=O)CCC(=O)CCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDelta-aminolevulinic acid dehydrataseNot AvailableEscherichia coli (strain K12)
UDelta-aminolevulinic acid dehydrataseNot AvailableHuman
UDelta-aminolevulinic acid dehydrataseNot AvailableChlorobaculum parvum (strain NCIB 8327)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1698
PubChem Substance
46506081
ChemSpider
1635
HET
DSB
PDB Entries
1eb3 / 1i8j / 1l6s / 2c1h

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.94 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.09ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.97ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity52.43 m3·mol-1ChemAxon
Polarizability22.3 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7737
Blood Brain Barrier+0.7327
Caco-2 permeable-0.6312
P-glycoprotein substrateNon-substrate0.7214
P-glycoprotein inhibitor INon-inhibitor0.9686
P-glycoprotein inhibitor IINon-inhibitor0.8468
Renal organic cation transporterNon-inhibitor0.933
CYP450 2C9 substrateNon-substrate0.8764
CYP450 2D6 substrateNon-substrate0.9073
CYP450 3A4 substrateNon-substrate0.7504
CYP450 1A2 substrateNon-inhibitor0.9277
CYP450 2C9 inhibitorNon-inhibitor0.9514
CYP450 2D6 inhibitorNon-inhibitor0.9707
CYP450 2C19 inhibitorNon-inhibitor0.9739
CYP450 3A4 inhibitorNon-inhibitor0.9587
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9914
Ames testNon AMES toxic0.9071
CarcinogenicityNon-carcinogens0.8216
BiodegradationReady biodegradable0.9558
Rat acute toxicity1.5528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9069
hERG inhibition (predictor II)Non-inhibitor0.9477
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

Taxonomy

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
Medium-chain keto acid / Gamma-keto acid / Dicarboxylic acid or derivatives / Ketone / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:10592235]
Kind
Protein
Organism
Chlorobaculum parvum (strain NCIB 8327)
Pharmacological action
Unknown
General Function
Porphobilinogen synthase activity
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
Q59334
Uniprot Name
Delta-aminolevulinic acid dehydratase
Molecular Weight
36394.215 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:29