2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

Identification

Generic Name
2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
DrugBank Accession Number
DB08443
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 219.1935
Monoisotopic: 219.053157781
Chemical Formula
C11H9NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Medicalerrors
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Phloroglucinols 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
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Azacycle / Benzenetriol / Benzoyl / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RYGSNHBTZDYVSS-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

References

General References
Not Available
PubChem Compound
11160307
PubChem Substance
99444914
ChemSpider
9335407
ChEMBL
CHEMBL513225
ZINC
ZINC000096006136
PDBe Ligand
PYU
PDB Entries
3eko

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
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. Under...
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. [Article]

Drug created on September 15, 2010 21:31 / Updated on June 12, 2020 16:52