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Identification
Name2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID
Accession NumberDB08077
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 383.226
Monoisotopic: 382.048712424
Chemical FormulaC17H16Cl2N2O4
InChI KeyInChIKey=OYJPTSMWFKGZJM-UHFFFAOYSA-N
InChI
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
IUPAC Name
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
SMILES
CC(C)(OC1=CC=C(NC(=O)NC2=CC(Cl)=CC(Cl)=C2)C=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenoxyacetic Acid Derivatives
Direct parentPhenoxyacetic Acid Derivatives
Alternative parentsDichlorobenzenes; Phenol Ethers; Alkyl Aryl Ethers; Aryl Chlorides; Enolates; Carboxylic Acids; Polyamines; Organochlorides
Substituents1,3-dichlorobenzene; phenol ether; chlorobenzene; alkyl aryl ether; aryl chloride; aryl halide; enolate; polyamine; ether; carboxylic acid derivative; carboxylic acid; organonitrogen compound; organochloride; amine; organohalogen
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 + 0.6408
Blood Brain Barrier + 0.7359
Caco-2 permeable - 0.5904
P-glycoprotein substrate Non-substrate 0.5201
P-glycoprotein inhibitor I Non-inhibitor 0.9131
P-glycoprotein inhibitor II Non-inhibitor 0.8914
Renal organic cation transporter Non-inhibitor 0.9368
CYP450 2C9 substrate Non-substrate 0.6369
CYP450 2D6 substrate Non-substrate 0.8299
CYP450 3A4 substrate Substrate 0.5786
CYP450 1A2 substrate Non-inhibitor 0.8223
CYP450 2C9 substrate Non-inhibitor 0.5468
CYP450 2D6 substrate Non-inhibitor 0.9255
CYP450 2C19 substrate Non-inhibitor 0.5093
CYP450 3A4 substrate Non-inhibitor 0.8921
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5585
Ames test Non AMES toxic 0.7957
Carcinogenicity Non-carcinogens 0.6971
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4374 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9911
hERG inhibition (predictor II) Non-inhibitor 0.8825
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.21e-03 g/lALOGPS
logP3.9ALOGPS
logP4.65ChemAxon
logS-5.1ALOGPS
pKa (strongest acidic)3.38ChemAxon
pKa (strongest basic)-4.4ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area87.66ChemAxon
rotatable bond count5ChemAxon
refractivity97.42ChemAxon
polarizability37.62ChemAxon
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 Compound195347
PubChem Substance99444548
ChemSpider169401
HETL35
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 15:28 / Updated on September 16, 2013 18:08