4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID

Identification

Generic Name
4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
DrugBank Accession Number
DB08060
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 193.1992
Monoisotopic: 193.073893223
Chemical Formula
C10H11NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine--pyruvate aminotransferaseNot AvailableHumans
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
Medicalerrors
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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
Not Available
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
PubChem Compound
6420149
PubChem Substance
99444531
ChemSpider
4925708
ZINC
ZINC000013356580
PDBe Ligand
KY1
PDB Entries
2ch2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.949 mg/mLALOGPS
logP0.69ALOGPS
logP1.02ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
pKa (Strongest Basic)2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.05 m3·mol-1ChemAxon
Polarizability19.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7933
Blood Brain Barrier+0.7756
Caco-2 permeable-0.6108
P-glycoprotein substrateNon-substrate0.7804
P-glycoprotein inhibitor INon-inhibitor0.8938
P-glycoprotein inhibitor IINon-inhibitor0.8962
Renal organic cation transporterNon-inhibitor0.9203
CYP450 2C9 substrateNon-substrate0.8304
CYP450 2D6 substrateNon-substrate0.868
CYP450 3A4 substrateNon-substrate0.763
CYP450 1A2 substrateNon-inhibitor0.9121
CYP450 2C9 inhibitorNon-inhibitor0.9552
CYP450 2D6 inhibitorNon-inhibitor0.9618
CYP450 2C19 inhibitorNon-inhibitor0.9308
CYP450 3A4 inhibitorNon-inhibitor0.9543
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9677
Ames testNon AMES toxic0.8538
CarcinogenicityNon-carcinogens0.8772
BiodegradationReady biodegradable0.7385
Rat acute toxicity1.9938 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9409
hERG inhibition (predictor II)Non-inhibitor0.919
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 21:28 / Updated on June 12, 2020 16:52