Identification
- Generic Name
- Delta-Amino Valeric Acid
- DrugBank Accession Number
- DB02068
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Delta-Amino Valeric Acid (DB02068)
- Weight
- Average: 118.1543
Monoisotopic: 118.086803633 - Chemical Formula
- C5H12NO2
- 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 UGlycine amidinotransferase, mitochondrial Not Available Humans UDelta-aminolevulinic acid dehydratase Not Available Humans - 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
- Straight chain fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Organic cations
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Delta amino acid or derivatives / Fatty acid / Fatty acyl / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JJMDCOVWQOJGCB-UHFFFAOYSA-O
- InChI
- InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1
- IUPAC Name
- 4-carboxybutan-1-aminium
- SMILES
- [NH3+]CCCCC(O)=O
References
Clinical Trials
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 10.3 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.4 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 4.65 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.94 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 41.35 m3·mol-1 Chemaxon Polarizability 12.99 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 - 0.5106 Blood Brain Barrier + 0.8999 Caco-2 permeable - 0.5937 P-glycoprotein substrate Non-substrate 0.685 P-glycoprotein inhibitor I Non-inhibitor 0.9851 P-glycoprotein inhibitor II Non-inhibitor 0.934 Renal organic cation transporter Non-inhibitor 0.8262 CYP450 2C9 substrate Non-substrate 0.8415 CYP450 2D6 substrate Non-substrate 0.784 CYP450 3A4 substrate Non-substrate 0.7554 CYP450 1A2 substrate Non-inhibitor 0.8954 CYP450 2C9 inhibitor Non-inhibitor 0.9457 CYP450 2D6 inhibitor Non-inhibitor 0.963 CYP450 2C19 inhibitor Non-inhibitor 0.971 CYP450 3A4 inhibitor Non-inhibitor 0.9685 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9699 Ames test Non AMES toxic 0.8906 Carcinogenicity Non-carcinogens 0.7916 Biodegradation Ready biodegradable 0.9777 Rat acute toxicity 1.6375 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8415 hERG inhibition (predictor II) Non-inhibitor 0.9014
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001l-9000000000-021f99acacd8832febf0 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]- 118.16849 predictedDeepCCS 1.0 (2019) [M+H]+ 121.32254 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.8842 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glycine amidinotransferase activity
- Specific Function
- Catalyzes the biosynthesis of guanidinoacetate, the immediate precursor of creatine. Creatine plays a vital role in energy metabolism in muscle tissues. May play a role in embryonic and central ner...
- Gene Name
- GATM
- Uniprot ID
- P50440
- Uniprot Name
- Glycine amidinotransferase, mitochondrial
- Molecular Weight
- 48455.01 Da
References
- 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
- 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 June 12, 2020 16:52