2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
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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
- Weight
- Average: 219.1935
Monoisotopic: 219.053157781 - Chemical Formula
- C11H9NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 3 more
- 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
- External Links
- PubChem Compound
- 11160307
- PubChem Substance
- 99444914
- ChemSpider
- 9335407
- ChEMBL
- CHEMBL513225
- ZINC
- ZINC000096006136
- PDBe Ligand
- PYU
- PDB Entries
- 3eko
Clinical Trials
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
Property Value Source Water Solubility 3.24 mg/mL ALOGPS logP 2.08 ALOGPS logP 1.32 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 7.65 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.69 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.7 m3·mol-1 Chemaxon Polarizability 20.8 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9263 CYP450 2D6 inhibitor Non-inhibitor 0.8541 CYP450 2C19 inhibitor Non-inhibitor 0.8535 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-4910000000-63c1a7231930587e8c8a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-1f32d8abbd502b6dbc2d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-0590000000-b85285e933b98ca07c5c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00o0-9630000000-f861577a4a5bd13d7469 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-7c833d1cde267ee76dd7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9000000000-da4c8fbb7a7e5fc80484 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-9100000000-7072d2d4594e06f2dd04 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.90544 predictedDeepCCS 1.0 (2019) [M+H]+ 151.30104 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.24182 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-alpha
- 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
- 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 at September 15, 2010 21:31 / Updated at June 12, 2020 16:52