3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
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Identification
- Generic Name
- 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
- DrugBank Accession Number
- DB07236
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 277.2741
Monoisotopic: 277.073893223 - Chemical Formula
- C17H11NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans UNuclear receptor coactivator 1 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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthols and derivatives
- Direct Parent
- Naphthols and derivatives
- Alternative Parents
- Benzisoxazoles / 1-hydroxy-2-unsubstituted benzenoids / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-naphthol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzisoxazole / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / Organic nitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LCGSYJVWLGYWTD-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
- IUPAC Name
- 3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol
- SMILES
- OC1=CC2=C(C=C1)C(=NO2)C1=CC2=C(C=C1)C=C(O)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369551
- PubChem Substance
- 99443707
- ChemSpider
- 11315018
- BindingDB
- 50154137
- ChEMBL
- CHEMBL187105
- ZINC
- ZINC000013583568
- PDBe Ligand
- 797
- PDB Entries
- 1u3s
Clinical Trials
- Clinical Trials
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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 0.0689 mg/mL ALOGPS logP 4.08 ALOGPS logP 3.77 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 8.9 Chemaxon pKa (Strongest Basic) -0.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.49 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 79 m3·mol-1 Chemaxon Polarizability 28.98 Å3 Chemaxon Number of Rings 4 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 + 0.9621 Caco-2 permeable - 0.6452 P-glycoprotein substrate Non-substrate 0.7838 P-glycoprotein inhibitor I Non-inhibitor 0.9423 P-glycoprotein inhibitor II Non-inhibitor 0.9388 Renal organic cation transporter Non-inhibitor 0.8617 CYP450 2C9 substrate Non-substrate 0.8551 CYP450 2D6 substrate Non-substrate 0.7869 CYP450 3A4 substrate Non-substrate 0.6306 CYP450 1A2 substrate Inhibitor 0.9143 CYP450 2C9 inhibitor Inhibitor 0.5484 CYP450 2D6 inhibitor Non-inhibitor 0.8389 CYP450 2C19 inhibitor Inhibitor 0.6619 CYP450 3A4 inhibitor Non-inhibitor 0.6677 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6624 Ames test Non AMES toxic 0.7173 Carcinogenicity Non-carcinogens 0.8505 Biodegradation Not ready biodegradable 0.9431 Rat acute toxicity 1.9978 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9321 hERG inhibition (predictor II) Non-inhibitor 0.8886
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-0190000000-4a53abb8fb26118a1a17 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-e4b551074b3cc2e4679c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-8a643b2aeed46d66bfcb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-9c0e106b2207441e6ed5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-1341849d1e2476064d76 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0390000000-408df868918b8a8e44b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-3090000000-6fd77449391091048a6f 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]- 163.40123 predictedDeepCCS 1.0 (2019) [M+H]+ 165.75923 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.33281 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1/ER-alpha, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560)
- Specific Function
- DNA binding
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 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 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3
- Specific Function
- chromatin binding
- Gene Name
- NCOA1
- Uniprot ID
- Q15788
- Uniprot Name
- Nuclear receptor coactivator 1
- Molecular Weight
- 156755.44 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 21:19 / Updated at June 12, 2020 16:52