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Identification
Name2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
Accession NumberDB08486
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 341.4009
Monoisotopic: 341.162708229
Chemical FormulaC20H23NO4
InChI KeyInChIKey=BNFRJXLZYUTIII-UHFFFAOYSA-N
InChI
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
IUPAC Name
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid
SMILES
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenoxyacetic Acid Derivatives
Direct parentPhenoxyacetic Acid Derivatives
Alternative parentsAnilides; Phenol Ethers; Toluenes; Alkyl Aryl Ethers; Secondary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Polyamines
Substituentsphenol ether; alkyl aryl ether; toluene; secondary carboxylic acid amide; carboxamide group; polyamine; enolate; carboxylic acid derivative; ether; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
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 + 0.7011
Blood Brain Barrier + 0.6096
Caco-2 permeable - 0.6625
P-glycoprotein substrate Substrate 0.5
P-glycoprotein inhibitor I Non-inhibitor 0.8023
P-glycoprotein inhibitor II Non-inhibitor 0.6849
Renal organic cation transporter Non-inhibitor 0.936
CYP450 2C9 substrate Non-substrate 0.7444
CYP450 2D6 substrate Non-substrate 0.8027
CYP450 3A4 substrate Substrate 0.6981
CYP450 1A2 substrate Non-inhibitor 0.914
CYP450 2C9 substrate Non-inhibitor 0.7024
CYP450 2D6 substrate Non-inhibitor 0.938
CYP450 2C19 substrate Non-inhibitor 0.8722
CYP450 3A4 substrate Non-inhibitor 0.9582
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6102
Ames test Non AMES toxic 0.8877
Carcinogenicity Non-carcinogens 0.739
Biodegradation Not ready biodegradable 0.9908
Rat acute toxicity 2.3549 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9966
hERG inhibition (predictor II) Non-inhibitor 0.9001
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.70e-03 g/lALOGPS
logP3.12ALOGPS
logP4.39ChemAxon
logS-5.1ALOGPS
pKa (strongest acidic)3.56ChemAxon
pKa (strongest basic)-4.7ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area75.63ChemAxon
rotatable bond count6ChemAxon
refractivity97.48ChemAxon
polarizability37.38ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound122335
PubChem Substance99444957
ChemSpider109085
HETRQ3
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 Details

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

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 Details

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

Comments
Drug created on September 15, 2010 15:32 / Updated on September 16, 2013 18:09