4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
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Identification
- Generic Name
- 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
- DrugBank Accession Number
- DB08060
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 193.1992
Monoisotopic: 193.073893223 - Chemical Formula
- C10H11NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine--pyruvate aminotransferase 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Butyrophenones / Gamma-keto acids and derivatives / Benzoyl derivatives / Aryl alkyl ketones / Aniline and substituted anilines / Vinylogous amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines show 3 more
- Substituents
- Alkyl-phenylketone / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Butyrophenone show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YU3DZ8UH2S
- CAS number
- Not Available
- InChI Key
- BIASMBPERGWEBX-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
- IUPAC Name
- 4-(2-aminophenyl)-4-oxobutanoic acid
- SMILES
- NC1=CC=CC=C1C(=O)CCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6420149
- PubChem Substance
- 99444531
- ChemSpider
- 4925708
- ZINC
- ZINC000013356580
- PDBe Ligand
- KY1
- PDB Entries
- 2ch2
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 0.949 mg/mL ALOGPS logP 0.69 ALOGPS logP 1.02 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 4.27 Chemaxon pKa (Strongest Basic) 2.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 52.05 m3·mol-1 Chemaxon Polarizability 19.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7933 Blood Brain Barrier + 0.7756 Caco-2 permeable - 0.6108 P-glycoprotein substrate Non-substrate 0.7804 P-glycoprotein inhibitor I Non-inhibitor 0.8938 P-glycoprotein inhibitor II Non-inhibitor 0.8962 Renal organic cation transporter Non-inhibitor 0.9203 CYP450 2C9 substrate Non-substrate 0.8304 CYP450 2D6 substrate Non-substrate 0.868 CYP450 3A4 substrate Non-substrate 0.763 CYP450 1A2 substrate Non-inhibitor 0.9121 CYP450 2C9 inhibitor Non-inhibitor 0.9552 CYP450 2D6 inhibitor Non-inhibitor 0.9618 CYP450 2C19 inhibitor Non-inhibitor 0.9308 CYP450 3A4 inhibitor Non-inhibitor 0.9543 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9677 Ames test Non AMES toxic 0.8538 Carcinogenicity Non-carcinogens 0.8772 Biodegradation Ready biodegradable 0.7385 Rat acute toxicity 1.9938 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9409 hERG inhibition (predictor II) Non-inhibitor 0.919
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00fr-8900000000-0643a575660c7a7fdfa6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-24bb6a8ec8a634b5d2fe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-1900000000-88c7f5ca5990d2c07c18 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-2a60256348761cdd547f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-2dc7609bec42abaf6abc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aou-9600000000-4b0441582f708fad955c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-c70f50a625823170010a 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]- 138.0915 predictedDeepCCS 1.0 (2019) [M+H]+ 141.91884 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.27202 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine--pyruvate aminotransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- Not Available
- Gene Name
- AGXT
- Uniprot ID
- P21549
- Uniprot Name
- Serine--pyruvate aminotransferase
- Molecular Weight
- 43009.535 Da
References
- 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 September 15, 2010 21:28 / Updated at June 12, 2020 16:52