(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
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Identification
- Generic Name
- (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
- DrugBank Accession Number
- DB07454
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.107
Monoisotopic: 369.97760408 - Chemical Formula
- C11H10BrF3N2O4
- 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 / Tertiary alcohols / Secondary carboxylic acid amides / Bromohydrins / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organic oxides show 8 more
- Substituents
- Alcohol / Alkyl bromide / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Anilide / Aromatic homomonocyclic compound / Bromohydrin / C-nitro compound / Carbonyl group show 24 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
- QDSWNDMHSBZXKX-JTQLQIEISA-N
- InChI
- InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
- IUPAC Name
- (2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
- SMILES
- C[C@](O)(CBr)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287785
- PubChem Substance
- 99443925
- ChemSpider
- 4450086
- BindingDB
- 18699
- ChEMBL
- CHEMBL296323
- ZINC
- ZINC000013581050
- PDBe Ligand
- BHM
- PDB Entries
- 2ax9
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 0.0041 mg/mL ALOGPS logP 2.82 ALOGPS logP 2.71 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 11.64 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.47 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.7 m3·mol-1 Chemaxon Polarizability 27.07 Å3 Chemaxon Number of Rings 1 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 + 0.9872 Blood Brain Barrier + 0.7983 Caco-2 permeable - 0.5349 P-glycoprotein substrate Non-substrate 0.5865 P-glycoprotein inhibitor I Non-inhibitor 0.7256 P-glycoprotein inhibitor II Non-inhibitor 0.8918 Renal organic cation transporter Non-inhibitor 0.9737 CYP450 2C9 substrate Non-substrate 0.803 CYP450 2D6 substrate Non-substrate 0.838 CYP450 3A4 substrate Substrate 0.5113 CYP450 1A2 substrate Non-inhibitor 0.6433 CYP450 2C9 inhibitor Non-inhibitor 0.6561 CYP450 2D6 inhibitor Non-inhibitor 0.8727 CYP450 2C19 inhibitor Inhibitor 0.5904 CYP450 3A4 inhibitor Non-inhibitor 0.7638 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6257 Ames test Non AMES toxic 0.6312 Carcinogenicity Non-carcinogens 0.6287 Biodegradation Not ready biodegradable 0.9968 Rat acute toxicity 2.6611 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9879 hERG inhibition (predictor II) Non-inhibitor 0.8156
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a5i-3490000000-893cbf276429d2bf19d7 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]- 156.18327 predictedDeepCCS 1.0 (2019) [M+H]+ 159.44334 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.93852 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 21:21 / Updated at June 12, 2020 16:52