Identification
Name2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
Accession NumberDB08443
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot 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-pyrrole-1-carbonyl)benzene-1,3,5-triol
SMILES
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Heat shock protein HSP 90-alphaProteinunknownNot AvailableHumanP07900 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.24 mg/mLALOGPS
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 Area82.69 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.7 m3·mol-1ChemAxon
Polarizability20.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.968
Blood Brain Barrier+0.9628
Caco-2 permeable+0.5086
P-glycoprotein substrateNon-substrate0.861
P-glycoprotein inhibitor INon-inhibitor0.9808
P-glycoprotein inhibitor IINon-inhibitor0.9782
Renal organic cation transporterNon-inhibitor0.8643
CYP450 2C9 substrateNon-substrate0.7538
CYP450 2D6 substrateNon-substrate0.8039
CYP450 3A4 substrateNon-substrate0.6259
CYP450 1A2 substrateNon-inhibitor0.6682
CYP450 2C9 inhibitorNon-inhibitor0.9263
CYP450 2D6 inhibitorNon-inhibitor0.8541
CYP450 2C19 inhibitorNon-inhibitor0.8535
CYP450 3A4 inhibitorNon-inhibitor0.9278
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7875
Ames testNon AMES toxic0.9091
CarcinogenicityNon-carcinogens0.9137
BiodegradationReady biodegradable0.8355
Rat acute toxicity2.3467 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9864
hERG inhibition (predictor II)Non-inhibitor0.9147
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentSalicylamides
Alternative ParentsPhloroglucinols and derivatives / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Substituted pyrroles / Vinylogous acids / Heteroaromatic compounds / Polyols / Azacyclic compounds / Organopnictogen compounds
SubstituentsSalicylamide / Benzenetriol / Phloroglucinol derivative / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Substituted pyrrole / Pyrrole / Heteroaromatic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Tpr domain binding
Specific Function:
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with v...
Gene Name:
HSP90AA1
Uniprot ID:
P07900
Uniprot Name:
Heat shock protein HSP 90-alpha
Molecular Weight:
84659.015 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 15:31 / Updated on June 11, 2017 21:17