4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
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Identification
- Generic Name
- 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
- DrugBank Accession Number
- DB07150
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 263.2906
Monoisotopic: 263.094628665 - Chemical Formula
- C17H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEstrogen receptor beta inhibitorHumans 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Aldoximes / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aldoxime / Aromatic homopolycyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Naphthalene / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KA345Z0JXL
- CAS number
- Not Available
- InChI Key
- VYQQTWUZKPWPRL-WOJGMQOQSA-N
- InChI
- InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
- IUPAC Name
- 4-{4-[(E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol
- SMILES
- O\N=C\C1=C2C=CC=CC2=C(C=C1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11357504
- PubChem Substance
- 99443621
- ChemSpider
- 19879373
- ChEMBL
- CHEMBL395308
- ZINC
- ZINC000016052260
- PDBe Ligand
- 555
- PDB Entries
- 2nv7
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 0.00429 mg/mL ALOGPS logP 4.11 ALOGPS logP 4.03 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 7.67 Chemaxon pKa (Strongest Basic) 2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 80.03 m3·mol-1 Chemaxon Polarizability 28.82 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 + 0.8926 Caco-2 permeable + 0.5873 P-glycoprotein substrate Non-substrate 0.7393 P-glycoprotein inhibitor I Non-inhibitor 0.8969 P-glycoprotein inhibitor II Non-inhibitor 0.9196 Renal organic cation transporter Non-inhibitor 0.8047 CYP450 2C9 substrate Non-substrate 0.7856 CYP450 2D6 substrate Non-substrate 0.8333 CYP450 3A4 substrate Non-substrate 0.5727 CYP450 1A2 substrate Inhibitor 0.7296 CYP450 2C9 inhibitor Non-inhibitor 0.5345 CYP450 2D6 inhibitor Non-inhibitor 0.7607 CYP450 2C19 inhibitor Inhibitor 0.6575 CYP450 3A4 inhibitor Inhibitor 0.5845 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7962 Ames test AMES toxic 0.6261 Carcinogenicity Non-carcinogens 0.5834 Biodegradation Not ready biodegradable 0.9569 Rat acute toxicity 2.1109 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.863 hERG inhibition (predictor II) Non-inhibitor 0.8
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01qa-0090000000-1f455f7599502dd0c9be Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-fa3848201a07311d409f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0090000000-75c6248fe1023b58f6f9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-36df2ee43e0d199f09fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0090000000-689b913da91a33e7fb8b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-60b80377336d50e44e91 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-0940000000-979190809ea5e800caa3 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]- 164.44618 predictedDeepCCS 1.0 (2019) [M+H]+ 166.8046 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.89775 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [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 August 26, 2024 19:22