Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid
- DrugBank Accession Number
- DB02878
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid (DB02878)
- Weight
- Average: 232.2768
Monoisotopic: 232.142307138 - Chemical Formula
- C10H20N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ADelta-aminolevulinic acid dehydratase inhibitorHumans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Delta amino acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Delta amino acid or derivatives / Dicarboxylic acid or derivatives / Fatty acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QMRGRIXXWLVLTR-HTQZYQBOSA-N
- InChI
- InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
- IUPAC Name
- (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
- SMILES
- [H][C@](CN)(CCC(O)=O)[C@]([H])(CCN)CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289108
- PubChem Substance
- 46507445
- ChemSpider
- 4451137
- ZINC
- ZINC000012502763
- PDBe Ligand
- PB1
- PDB Entries
- 1pv8
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 3.23 mg/mL ALOGPS logP -4 ALOGPS logP -5.6 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) 10.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.64 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 58.13 m3·mol-1 Chemaxon Polarizability 24.25 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 - 0.5809 Blood Brain Barrier + 0.5541 Caco-2 permeable - 0.7503 P-glycoprotein substrate Non-substrate 0.5527 P-glycoprotein inhibitor I Non-inhibitor 0.9745 P-glycoprotein inhibitor II Non-inhibitor 0.9592 Renal organic cation transporter Non-inhibitor 0.8404 CYP450 2C9 substrate Non-substrate 0.8969 CYP450 2D6 substrate Non-substrate 0.8303 CYP450 3A4 substrate Non-substrate 0.811 CYP450 1A2 substrate Non-inhibitor 0.9078 CYP450 2C9 inhibitor Non-inhibitor 0.9605 CYP450 2D6 inhibitor Non-inhibitor 0.9719 CYP450 2C19 inhibitor Non-inhibitor 0.9667 CYP450 3A4 inhibitor Non-inhibitor 0.9151 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9941 Ames test Non AMES toxic 0.9084 Carcinogenicity Non-carcinogens 0.8258 Biodegradation Ready biodegradable 0.8318 Rat acute toxicity 1.2468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9093 hERG inhibition (predictor II) Non-inhibitor 0.9151
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9720000000-3417eaaee05a31775813 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05tb-0910000000-049f3493153a3c17b8c5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1290000000-39e0fdc6bc87d03a90df Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0016-4930000000-ac253daddec77fa54c02 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ke-0910000000-a6bfe37b3716c17b45ad Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052e-9300000000-14621917c89250e30c7e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-7900000000-3ae3ea3376ffe3b3531e 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]- 154.86696 predictedDeepCCS 1.0 (2019) [M+H]+ 157.26253 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.17505 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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]
- 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]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22