4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
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Identification
- Generic Name
- 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
- DrugBank Accession Number
- DB08048
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 242.2301
Monoisotopic: 242.069142196 - Chemical Formula
- C13H10N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans UNuclear receptor coactivator 2 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Indazoles / Resorcinols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative / Indazole / Monocyclic benzene moiety show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WLDZDEMGKFWJNR-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
- IUPAC Name
- 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol
- SMILES
- OC1=CC=C2C(NN=C2C2=CC=C(O)C=C2O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14086997
- PubChem Substance
- 99444519
- ChemSpider
- 10546314
- BindingDB
- 50157486
- ChEMBL
- CHEMBL223026
- ZINC
- ZINC000013586321
- PDBe Ligand
- KN2
- PDB Entries
- 2qa6
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 0.693 mg/mL ALOGPS logP 1.88 ALOGPS logP 2.42 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 8.38 Chemaxon pKa (Strongest Basic) 1.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 89.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 66.78 m3·mol-1 Chemaxon Polarizability 24.24 Å3 Chemaxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.9276 Caco-2 permeable - 0.642 P-glycoprotein substrate Non-substrate 0.7623 P-glycoprotein inhibitor I Non-inhibitor 0.9379 P-glycoprotein inhibitor II Non-inhibitor 0.9339 Renal organic cation transporter Non-inhibitor 0.86 CYP450 2C9 substrate Non-substrate 0.808 CYP450 2D6 substrate Non-substrate 0.8236 CYP450 3A4 substrate Non-substrate 0.6691 CYP450 1A2 substrate Inhibitor 0.9737 CYP450 2C9 inhibitor Inhibitor 0.7969 CYP450 2D6 inhibitor Inhibitor 0.6373 CYP450 2C19 inhibitor Inhibitor 0.8742 CYP450 3A4 inhibitor Inhibitor 0.6952 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8933 Ames test Non AMES toxic 0.5834 Carcinogenicity Non-carcinogens 0.8434 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.1278 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9438 hERG inhibition (predictor II) Non-inhibitor 0.8292
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-0290000000-fe2a68c887953f622b93 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-e4ceb2bd5397d7102e92 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-7ae94164a8893de75ad1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-d66edaf6cb32dc677e4d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-4265855c1309632cab01 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0j4j-0950000000-0d1301ea56b8816ae3b9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01vk-1920000000-016e3ad04db2176872f8 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]- 148.12366 predictedDeepCCS 1.0 (2019) [M+H]+ 150.51924 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.53691 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 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]
2. DetailsNuclear receptor coactivator 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to ...
- Gene Name
- NCOA2
- Uniprot ID
- Q15596
- Uniprot Name
- Nuclear receptor coactivator 2
- Molecular Weight
- 159155.645 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 21:28 / Updated at June 12, 2020 16:52