2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid
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Identification
- Generic Name
- 2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid
- DrugBank Accession Number
- DB02725
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 196.2462
Monoisotopic: 196.121177766 - Chemical Formula
- C10H16N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylmethionine-8-amino-7-oxononanoate aminotransferase 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
- Not Available
- 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 acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic homomonocyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LAJWZJCOWPUSOA-SMOXQLQSSA-N
- InChI
- InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8?,9-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid
- SMILES
- [H][C@](N)(CC[C@@]1([H])C=CC([H])(N)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1mly
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 4.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.6 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 2.63 Chemaxon pKa (Strongest Basic) 9.74 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 4 Chemaxon Refractivity 56.02 m3·mol-1 Chemaxon Polarizability 20.59 Å3 Chemaxon Number of Rings 1 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 + 0.8024 Blood Brain Barrier + 0.7517 Caco-2 permeable - 0.555 P-glycoprotein substrate Non-substrate 0.6823 P-glycoprotein inhibitor I Non-inhibitor 0.9873 P-glycoprotein inhibitor II Non-inhibitor 0.968 Renal organic cation transporter Non-inhibitor 0.9096 CYP450 2C9 substrate Non-substrate 0.7924 CYP450 2D6 substrate Non-substrate 0.8156 CYP450 3A4 substrate Non-substrate 0.7949 CYP450 1A2 substrate Non-inhibitor 0.9571 CYP450 2C9 inhibitor Non-inhibitor 0.951 CYP450 2D6 inhibitor Non-inhibitor 0.9668 CYP450 2C19 inhibitor Non-inhibitor 0.9667 CYP450 3A4 inhibitor Non-inhibitor 0.8149 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9674 Ames test Non AMES toxic 0.5544 Carcinogenicity Non-carcinogens 0.8861 Biodegradation Ready biodegradable 0.6663 Rat acute toxicity 1.7801 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9654 hERG inhibition (predictor II) Non-inhibitor 0.9791
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kfx-9600000000-624474aac118373747de Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0900000000-39141c66d5c4345c0105 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0900000000-d144354b851195091c00 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-787cfa5c32c438da0078 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-6900000000-5a63b15c1ef38209effb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0536-9500000000-7b491ad6b966c724a40e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aou-7900000000-110b9420853025501208 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]- 143.76527 predictedDeepCCS 1.0 (2019) [M+H]+ 146.16136 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.12129 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the transfer of the alpha-amino group from S-adenosyl-L-methionine (SAM) to 7-keto-8-aminopelargonic acid (KAPA) to form 7,8-diaminopelargonic acid (DAPA). It is the only animotransferase...
- Gene Name
- bioA
- Uniprot ID
- P12995
- Uniprot Name
- Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
- Molecular Weight
- 47335.21 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45