Identification
- Generic Name
- Pimelic Acid
- DrugBank Accession Number
- DB01856
- Background
A group of compounds that are derivatives of heptanedioic acid with the general formula R-C7H11O4. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pimelic Acid (DB01856)
- Weight
- Average: 160.1678
Monoisotopic: 160.073558872 - Chemical Formula
- C7H12O4
- 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 U2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase Not Available Unknown prokaryotic organism - 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 fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Medium-chain fatty acid / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alpha,omega-dicarboxylic acid (CHEBI:30531) / Dicarboxylic acids (C02656) / Dicarboxylic acids (LMFA01170051)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BZQ96WX25F
- CAS number
- 111-16-0
- InChI Key
- WLJVNTCWHIRURA-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
- IUPAC Name
- heptanedioic acid
- SMILES
- OC(=O)CCCCCC(O)=O
References
- Synthesis Reference
Jawad H. Murib, John H. Kahn, "Process for the production of pimelic acid." U.S. Patent US4888443, issued April, 1970.
US4888443- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000857
- KEGG Compound
- C02656
- PubChem Compound
- 385
- PubChem Substance
- 46509165
- ChemSpider
- 376
- ChEBI
- 30531
- ChEMBL
- CHEMBL1235351
- ZINC
- ZINC000001529489
- PDBe Ligand
- PML
- PDB Entries
- 1kgt / 4djj / 5flg / 5g1f / 5tv6 / 5tv8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 106 °C PhysProp boiling point (°C) 342 °C PhysProp water solubility 5E+004 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.61 HANSCH,C ET AL. (1995) pKa 4.51 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 13.3 mg/mL ALOGPS logP 0.51 ALOGPS logP 0.94 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 37.34 m3·mol-1 Chemaxon Polarizability 16.31 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5731 Blood Brain Barrier + 0.7397 Caco-2 permeable - 0.6412 P-glycoprotein substrate Non-substrate 0.6969 P-glycoprotein inhibitor I Non-inhibitor 0.9845 P-glycoprotein inhibitor II Non-inhibitor 0.9229 Renal organic cation transporter Non-inhibitor 0.9359 CYP450 2C9 substrate Non-substrate 0.8447 CYP450 2D6 substrate Non-substrate 0.905 CYP450 3A4 substrate Non-substrate 0.7534 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.939 CYP450 2D6 inhibitor Non-inhibitor 0.9729 CYP450 2C19 inhibitor Non-inhibitor 0.9762 CYP450 3A4 inhibitor Non-inhibitor 0.96 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8382 Biodegradation Ready biodegradable 0.8506 Rat acute toxicity 1.3577 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9348 hERG inhibition (predictor II) Non-inhibitor 0.9602
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.5700728 predictedDarkChem Lite v0.1.0 [M-H]- 140.6384728 predictedDarkChem Lite v0.1.0 [M-H]- 140.7565728 predictedDarkChem Lite v0.1.0 [M-H]- 130.54338 predictedDeepCCS 1.0 (2019) [M+H]+ 133.89684 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.51613 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Unknown prokaryotic organism
- Pharmacological action
- Unknown
- General Function
- 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate n-succinyltransferase activity
- Specific Function
- Not Available
- Gene Name
- dapD
- Uniprot ID
- P56220
- Uniprot Name
- 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase
- Molecular Weight
- 29886.885 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52