Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- ERB-196
- DrugBank Accession Number
- DB06875
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for ERB-196 (DB06875)
- Weight
- Average: 279.2652
Monoisotopic: 279.069556774 - Chemical Formula
- C17H10FNO2
- Synonyms
- Not Available
- External IDs
- ERB-196
- WAY-202196
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEstrogen receptor beta agonistHumans 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Phenylnaphthalenes
- Direct Parent
- Phenylnaphthalenes
- Alternative Parents
- Naphthols and derivatives / O-fluorophenols / Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Nitriles / Organopnictogen compounds / Organooxygen compounds / Organofluorides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-fluorophenol / 2-halophenol / 2-naphthol / Aromatic homopolycyclic compound / Aryl fluoride / Aryl halide / Carbonitrile / Fluorobenzene / Halobenzene
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 470CL5L4AC
- CAS number
- 550997-55-2
- InChI Key
- NSSOSHDCWCMNDM-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
- IUPAC Name
- 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
- SMILES
- OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102691
- PubChem Substance
- 99443346
- ChemSpider
- 4810213
- BindingDB
- 50168348
- ChEMBL
- CHEMBL192154
- ZINC
- ZINC000003816518
- PDBe Ligand
- 196
- Wikipedia
- ERB-196
- PDB Entries
- 1yye
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.00546 mg/mL ALOGPS logP 4.24 ALOGPS logP 4 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 7.93 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.25 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 77.54 m3·mol-1 Chemaxon Polarizability 28.23 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 + 0.7892 Caco-2 permeable + 0.7887 P-glycoprotein substrate Non-substrate 0.7533 P-glycoprotein inhibitor I Non-inhibitor 0.8714 P-glycoprotein inhibitor II Non-inhibitor 0.886 Renal organic cation transporter Non-inhibitor 0.8748 CYP450 2C9 substrate Non-substrate 0.8151 CYP450 2D6 substrate Non-substrate 0.8445 CYP450 3A4 substrate Non-substrate 0.6227 CYP450 1A2 substrate Inhibitor 0.9247 CYP450 2C9 inhibitor Inhibitor 0.919 CYP450 2D6 inhibitor Non-inhibitor 0.8758 CYP450 2C19 inhibitor Inhibitor 0.636 CYP450 3A4 inhibitor Non-inhibitor 0.6921 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7344 Ames test Non AMES toxic 0.6825 Carcinogenicity Non-carcinogens 0.8078 Biodegradation Not ready biodegradable 0.9911 Rat acute toxicity 2.7603 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9034 hERG inhibition (predictor II) Non-inhibitor 0.7142
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fb9-0090000000-90f52674a0ffacbd5119 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-4d4f49713f2c41d46a8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-a2f7d821c37d104b952f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-aeb1c2d2f11d629114ff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0090000000-e74e373c2db1a9b4c67f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0490000000-0b99405526725503d83c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fc0-0090000000-4ea736d2c52519690cc1 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]- 168.22772 predictedDeepCCS 1.0 (2019) [M+H]+ 170.58574 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.6789 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Agonist
- 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]
- 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 21:17 / Updated at August 26, 2024 19:22