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Identification
NameL-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid
Accession NumberDB02070  (EXPT01985)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 208.2139
Monoisotopic: 208.08479226
Chemical FormulaC10H12N2O3
InChI KeyInChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N
InChI
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
SMILES
N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassButyrophenones
Direct parentButyrophenones
Alternative parentsPhenylpropylamines; Alpha Amino Acids and Derivatives; Acetophenones; Gamma Keto-Acids and Derivatives; Benzoyl Derivatives; Amino Fatty Acids; Anilines; Primary Aromatic Amines; Ketones; Enolates; Polyamines; Carboxylic Acids; Monoalkylamines; Keto Acids and Derivatives
Substituentsacetophenone; benzoyl; gamma-keto acid; aniline; keto acid; primary aromatic amine; ketone; polyamine; enolate; carboxylic acid derivative; carboxylic acid; primary aliphatic amine; carbonyl group; amine; organonitrogen compound; primary amine
Classification descriptionThis compound belongs to the butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.64
Blood Brain Barrier - 0.6044
Caco-2 permeable - 0.6701
P-glycoprotein substrate Non-substrate 0.6651
P-glycoprotein inhibitor I Non-inhibitor 0.9296
P-glycoprotein inhibitor II Non-inhibitor 0.9811
Renal organic cation transporter Non-inhibitor 0.9436
CYP450 2C9 substrate Non-substrate 0.8208
CYP450 2D6 substrate Non-substrate 0.8674
CYP450 3A4 substrate Non-substrate 0.7961
CYP450 1A2 substrate Non-inhibitor 0.9409
CYP450 2C9 substrate Non-inhibitor 0.95
CYP450 2D6 substrate Non-inhibitor 0.954
CYP450 2C19 substrate Non-inhibitor 0.954
CYP450 3A4 substrate Non-inhibitor 0.96
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9772
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.8487
Biodegradation Ready biodegradable 0.5252
Rat acute toxicity 1.8739 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9725
hERG inhibition (predictor II) Non-inhibitor 0.9518
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.67e+00 g/lALOGPS
logP-1.9ALOGPS
logP-1.9ChemAxon
logS-2.1ALOGPS
pKa (strongest acidic)1.19ChemAxon
pKa (strongest basic)8.96ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area106.41ChemAxon
rotatable bond count4ChemAxon
refractivity55.05ChemAxon
polarizability20.59ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01718
PubChem Compound161166
PubChem Substance46507622
ChemSpider823
BindingDB31880
ChEBI28683
ChEMBL
HETKYN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17