Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4,7-Dioxosebacic Acid
- DrugBank Accession Number
- DB04560
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4,7-Dioxosebacic Acid (DB04560)
- Weight
- Average: 230.2146
Monoisotopic: 230.07903818 - Chemical Formula
- C10H14O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ADelta-aminolevulinic acid dehydratase inhibitorHumans UDelta-aminolevulinic acid dehydratase Not Available Chlorobaculum parvum (strain NCIB 8327) UDelta-aminolevulinic acid dehydratase Not Available Escherichia 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1698
- PubChem Substance
- 46506081
- ChemSpider
- 1635
- ZINC
- ZINC000003870974
- PDBe Ligand
- DSB
- PDB Entries
- 1eb3 / 1i8j / 1l6s / 2c1h
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 2.94 mg/mL ALOGPS logP -0.27 ALOGPS logP -0.09 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.97 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 108.74 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 52.43 m3·mol-1 Chemaxon Polarizability 22.3 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7737 Blood Brain Barrier + 0.7327 Caco-2 permeable - 0.6312 P-glycoprotein substrate Non-substrate 0.7214 P-glycoprotein inhibitor I Non-inhibitor 0.9686 P-glycoprotein inhibitor II Non-inhibitor 0.8468 Renal organic cation transporter Non-inhibitor 0.933 CYP450 2C9 substrate Non-substrate 0.8764 CYP450 2D6 substrate Non-substrate 0.9073 CYP450 3A4 substrate Non-substrate 0.7504 CYP450 1A2 substrate Non-inhibitor 0.9277 CYP450 2C9 inhibitor Non-inhibitor 0.9514 CYP450 2D6 inhibitor Non-inhibitor 0.9707 CYP450 2C19 inhibitor Non-inhibitor 0.9739 CYP450 3A4 inhibitor Non-inhibitor 0.9587 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9914 Ames test Non AMES toxic 0.9071 Carcinogenicity Non-carcinogens 0.8216 Biodegradation Ready biodegradable 0.9558 Rat acute toxicity 1.5528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9069 hERG inhibition (predictor II) Non-inhibitor 0.9477
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0abc-9500000000-111ea915d38cc589a115 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03ea-1960000000-434d5f4d705ecf68f098 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-3960000000-1ee4ed56d05f0078c871 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-9400000000-031597a141dc434f0fc8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03du-2910000000-c1ff0929802de2417741 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-9400000000-b614a343331f097b97ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06dr-9400000000-1248c1c4ce78cafbe638 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.12639 predictedDeepCCS 1.0 (2019) [M+H]+ 141.99394 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.6774 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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
- Specific Function
- catalytic activity
- Gene Name
- ALAD
- Uniprot ID
- P13716
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 36294.485 Da
References
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Chlorobaculum parvum (strain NCIB 8327)
- Pharmacological action
- Unknown
- General 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.
- Specific Function
- porphobilinogen synthase activity
- Gene Name
- hemB
- Uniprot ID
- Q59334
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 36394.215 Da
References
- 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
- 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.
- Specific Function
- magnesium ion binding
- Gene Name
- hemB
- Uniprot ID
- P0ACB2
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 35624.365 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 August 26, 2024 19:22