You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
Accession NumberDB08443
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 219.1935
Monoisotopic: 219.053157781
Chemical FormulaC11H9NO4
InChI KeyRYGSNHBTZDYVSS-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
IUPAC Name
2-[(1H-pyrrol-1-yl)carbonyl]benzene-1,3,5-triol
SMILES
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentSalicylamides
Alternative parentsBenzamides; Benzoyl Derivatives; Phenols and Derivatives; N-substituted Pyrroles; Polyols; Enolates; Carboxylic Acid Amides; Polyamines; Enols
Substituentsbenzoyl; phenol derivative; n-substituted pyrrole; substituted pyrrole; pyrrole; polyol; carboxamide group; polyamine; enolate; enol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the salicylamides. These are carboxamide derivatives of salicylic acid.
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 + 0.968
Blood Brain Barrier + 0.9628
Caco-2 permeable + 0.5086
P-glycoprotein substrate Non-substrate 0.861
P-glycoprotein inhibitor I Non-inhibitor 0.9808
P-glycoprotein inhibitor II Non-inhibitor 0.9782
Renal organic cation transporter Non-inhibitor 0.8643
CYP450 2C9 substrate Non-substrate 0.7538
CYP450 2D6 substrate Non-substrate 0.8039
CYP450 3A4 substrate Non-substrate 0.6259
CYP450 1A2 substrate Non-inhibitor 0.6682
CYP450 2C9 substrate Non-inhibitor 0.9263
CYP450 2D6 substrate Non-inhibitor 0.8541
CYP450 2C19 substrate Non-inhibitor 0.8535
CYP450 3A4 substrate Non-inhibitor 0.9278
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7875
Ames test Non AMES toxic 0.9091
Carcinogenicity Non-carcinogens 0.9137
Biodegradation Ready biodegradable 0.8355
Rat acute toxicity 2.3467 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9864
hERG inhibition (predictor II) Non-inhibitor 0.9147
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.24e+00 g/lALOGPS
logP2.08ALOGPS
logP1.32ChemAxon
logS-1.8ALOGPS
pKa (strongest acidic)7.66ChemAxon
pKa (strongest basic)-3.5ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area82.69ChemAxon
rotatable bond count1ChemAxon
refractivity56.7ChemAxon
polarizability20.84ChemAxon
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 Compound11160307
PubChem Substance99444914
ChemSpider9335407
HETPYU
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Heat shock protein HSP 90-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heat shock protein HSP 90-alpha P07900 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
comments powered by Disqus
Drug created on September 15, 2010 15:31 / Updated on September 16, 2013 18:09