4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
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Identification
- Generic Name
- 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
- DrugBank Accession Number
- DB08579
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 311.217
Monoisotopic: 310.068075887 - Chemical Formula
- C14H19BrN2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- 1-benzoylpiperidines
- Alternative Parents
- N-benzoylpiperidines / 2-aminobenzamides / 3-halobenzoic acids and derivatives / Anthranilamides / Aniline and substituted anilines / Bromobenzenes / Aryl bromides / Vinylogous amides / Tertiary carboxylic acid amides / Amino acids and derivatives show 7 more
- Substituents
- 1-benzoylpiperidine / 2-aminobenzamide / 3-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aromatic heteromonocyclic compound show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IUPOWBZLJSPZFT-AOOOYVTPSA-N
- InChI
- InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
- IUPAC Name
- 4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline
- SMILES
- [H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24764440
- PubChem Substance
- 99445050
- ChemSpider
- 23315593
- ChEMBL
- CHEMBL402626
- PDBe Ligand
- SX3
- PDB Entries
- 3cj2
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 0.206 mg/mL ALOGPS logP 3.18 ALOGPS logP 3.44 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 2.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.33 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 78.34 m3·mol-1 Chemaxon Polarizability 29.98 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 + 0.9749 Blood Brain Barrier + 0.9861 Caco-2 permeable + 0.5391 P-glycoprotein substrate Non-substrate 0.572 P-glycoprotein inhibitor I Non-inhibitor 0.7135 P-glycoprotein inhibitor II Non-inhibitor 0.6626 Renal organic cation transporter Non-inhibitor 0.6546 CYP450 2C9 substrate Non-substrate 0.875 CYP450 2D6 substrate Non-substrate 0.7066 CYP450 3A4 substrate Substrate 0.5984 CYP450 1A2 substrate Non-inhibitor 0.5535 CYP450 2C9 inhibitor Non-inhibitor 0.5336 CYP450 2D6 inhibitor Inhibitor 0.5663 CYP450 2C19 inhibitor Non-inhibitor 0.506 CYP450 3A4 inhibitor Non-inhibitor 0.522 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8198 Ames test Non AMES toxic 0.7191 Carcinogenicity Non-carcinogens 0.7873 Biodegradation Not ready biodegradable 0.9844 Rat acute toxicity 2.3870 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9778 hERG inhibition (predictor II) Inhibitor 0.7635
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-3920000000-a233db0393c5407bdd89 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0809000000-bb7b3d2974226c9f81ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-62492530f56b1a1c9e5b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0913000000-224f6da828a872e04419 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3209000000-376519a73a01f7bb5001 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0910000000-50caf89e28afe82844a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-8bd59d466c695cee0553 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]- 156.12007 predictedDeepCCS 1.0 (2019) [M+H]+ 158.47807 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.81331 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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 21:32 / Updated at June 12, 2020 16:52