Identification
- Generic Name
- L-2,4-diaminobutyric acid
- DrugBank Accession Number
- DB03817
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-2,4-diaminobutyric acid (DB03817)
- Weight
- Average: 118.1344
Monoisotopic: 118.074227574 - Chemical Formula
- C4H10N2O2
- Synonyms
- (S)-2,4-Diaminobutanoic acid
- alpha,gamma-Diaminobutyrate
- Dbu
- L-2,4-Diaminobutanoate
- L-2,4-diaminobutanoic acid
- L-2,4-Diaminobutyrate
- L-Dbu
- L-diaminobutyric acid
Pharmacology
- Indication
Not Available
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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 UEnvelope glycoprotein gp160 Not Available HIV-1 - 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
- L-alpha-amino acids
- Alternative Parents
- Amino fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2,4-diaminobutyric acid (CHEBI:48950)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 61HPH2F0W7
- CAS number
- 1758-80-1
- InChI Key
- OGNSCSPNOLGXSM-VKHMYHEASA-N
- InChI
- InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
- IUPAC Name
- (2S)-2,4-diaminobutanoic acid
- SMILES
- NCC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006284
- KEGG Compound
- C03283
- PubChem Compound
- 134490
- PubChem Substance
- 46508539
- ChemSpider
- 118548
- BindingDB
- 92987
- ChEBI
- 48950
- ChEMBL
- CHEMBL321357
- ZINC
- ZINC000052986906
- PDBe Ligand
- DAB
- PDB Entries
- 1b4h / 1j73 / 1j9v / 1jar / 1jdk / 2m7i / 2n5w / 2n5y / 2pm1 / 2w76 … show 35 more
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 270.0 mg/mL ALOGPS logP -3.7 ALOGPS logP -4 Chemaxon logS 0.36 ALOGPS pKa (Strongest Acidic) 2.55 Chemaxon pKa (Strongest Basic) 9.95 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 28.56 m3·mol-1 Chemaxon Polarizability 11.89 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 + 0.7781 Blood Brain Barrier + 0.5251 Caco-2 permeable - 0.7388 P-glycoprotein substrate Non-substrate 0.6703 P-glycoprotein inhibitor I Non-inhibitor 0.979 P-glycoprotein inhibitor II Non-inhibitor 0.9454 Renal organic cation transporter Non-inhibitor 0.8879 CYP450 2C9 substrate Non-substrate 0.8217 CYP450 2D6 substrate Non-substrate 0.7562 CYP450 3A4 substrate Non-substrate 0.8043 CYP450 1A2 substrate Non-inhibitor 0.9226 CYP450 2C9 inhibitor Non-inhibitor 0.9546 CYP450 2D6 inhibitor Non-inhibitor 0.965 CYP450 2C19 inhibitor Non-inhibitor 0.9578 CYP450 3A4 inhibitor Non-inhibitor 0.9254 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864 Ames test AMES toxic 0.8428 Carcinogenicity Non-carcinogens 0.8525 Biodegradation Ready biodegradable 0.8809 Rat acute toxicity 1.2524 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9843 hERG inhibition (predictor II) Non-inhibitor 0.9556
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.694107 predictedDarkChem Lite v0.1.0 [M-H]- 122.471007 predictedDarkChem Lite v0.1.0 [M-H]- 121.04178 predictedDeepCCS 1.0 (2019) [M+H]+ 123.254307 predictedDarkChem Lite v0.1.0 [M+H]+ 122.933107 predictedDarkChem Lite v0.1.0 [M+H]+ 123.85214 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.128007 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.580707 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.40962 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- HIV-1
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific Function
- Envelope glycoprotein gp160: Oligomerizes in the host endoplasmic reticulum into predominantly trimers. In a second time, gp160 transits in the host Golgi, where glycosylation is completed. The pre...
- Gene Name
- env
- Uniprot ID
- P12488
- Uniprot Name
- Envelope glycoprotein gp160
- Molecular Weight
- 97202.505 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52