S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
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Identification
- Generic Name
- S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
- DrugBank Accession Number
- DB07769
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 402.2971
Monoisotopic: 402.083884388 - Chemical Formula
- C17H14F4N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAndrogen receptor 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Anilides / Nitrobenzenes / N-arylamides / Nitroaromatic compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Fluorobenzenes / Aryl fluorides / Tertiary alcohols show 10 more
- Substituents
- Alcohol / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Anilide / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / C-nitro compound show 28 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KJMFOTCDISOHDX-INIZCTEOSA-N
- InChI
- InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
- IUPAC Name
- (2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
- SMILES
- C[C@](O)(COC1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288215
- PubChem Substance
- 99444240
- ChemSpider
- 4450421
- BindingDB
- 18663
- ChEMBL
- CHEMBL124718
- ZINC
- ZINC000003991694
- PDBe Ligand
- FHM
- PDB Entries
- 2ax7 / 2ax8 / 2axa
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 0.00121 mg/mL ALOGPS logP 2.69 ALOGPS logP 3.64 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 11.59 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.7 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 90.14 m3·mol-1 Chemaxon Polarizability 34.4 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 + 0.9381 Blood Brain Barrier - 0.5752 Caco-2 permeable - 0.5863 P-glycoprotein substrate Substrate 0.5434 P-glycoprotein inhibitor I Inhibitor 0.5067 P-glycoprotein inhibitor II Non-inhibitor 0.8812 Renal organic cation transporter Non-inhibitor 0.9601 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.8274 CYP450 3A4 substrate Substrate 0.5543 CYP450 1A2 substrate Inhibitor 0.5237 CYP450 2C9 inhibitor Non-inhibitor 0.5196 CYP450 2D6 inhibitor Non-inhibitor 0.7976 CYP450 2C19 inhibitor Inhibitor 0.5234 CYP450 3A4 inhibitor Non-inhibitor 0.678 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6551 Ames test Non AMES toxic 0.6008 Carcinogenicity Non-carcinogens 0.6627 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5361 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9607 hERG inhibition (predictor II) Non-inhibitor 0.7387
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-4492000000-f5152dd16c76fc26965c 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]- 180.19012 predictedDeepCCS 1.0 (2019) [M+H]+ 182.87105 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.455 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAndrogen receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription ...
- Gene Name
- AR
- Uniprot ID
- P10275
- Uniprot Name
- Androgen receptor
- Molecular Weight
- 98987.9 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 21:25 / Updated at June 12, 2020 16:52