(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone
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Identification
- Generic Name
- (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone
- DrugBank Accession Number
- DB03234
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 420.342
Monoisotopic: 419.088476978 - Chemical Formula
- C24H22BrNO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USqualene--hopene cyclase Not Available Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) - 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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Diphenylmethanes / Aryl-phenylketones / Biphenyls and derivatives / Phenylmethylamines / Benzylamines / Benzoyl derivatives / Bromobenzenes / Aralkylamines / Aryl bromides / Trialkylamines show 4 more
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Benzylamine show 17 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
- YATCZCSDJCQNAL-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
- IUPAC Name
- {[4'-(4-bromobenzoyl)-[1,1'-biphenyl]-4-yl]methyl}(methyl)(prop-2-en-1-yl)amine
- SMILES
- CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1h35
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 8.61e-05 mg/mL ALOGPS logP 5.79 ALOGPS logP 6.52 Chemaxon logS -6.7 ALOGPS pKa (Strongest Basic) 8.44 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.1 m3·mol-1 Chemaxon Polarizability 44.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9967 Blood Brain Barrier + 0.9735 Caco-2 permeable + 0.7209 P-glycoprotein substrate Non-substrate 0.526 P-glycoprotein inhibitor I Non-inhibitor 0.7607 P-glycoprotein inhibitor II Inhibitor 0.7019 Renal organic cation transporter Inhibitor 0.5807 CYP450 2C9 substrate Non-substrate 0.8264 CYP450 2D6 substrate Non-substrate 0.8003 CYP450 3A4 substrate Non-substrate 0.5236 CYP450 1A2 substrate Inhibitor 0.5578 CYP450 2C9 inhibitor Non-inhibitor 0.748 CYP450 2D6 inhibitor Non-inhibitor 0.682 CYP450 2C19 inhibitor Inhibitor 0.5547 CYP450 3A4 inhibitor Non-inhibitor 0.6452 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7569 Ames test Non AMES toxic 0.836 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6546 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7314 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0002900000-7a00cd2b7f92fdc458cb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009200000-5220e7a5b53887bf836a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-5319500000-6231b10a53bdeb1b0e8d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9102100000-4142c7832a5a743fc0df Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05gl-0934100000-3dc05747b58357737539 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-f78a29feeb1314e6388b 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]- 191.71098 predictedDeepCCS 1.0 (2019) [M+H]+ 194.15086 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.31796 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSqualene--hopene cyclase
- Kind
- Protein
- Organism
- Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
- Pharmacological action
- Unknown
- General Function
- Squalene-hopene cyclase activity
- Specific Function
- Catalyzes the cyclization of squalene into hopene.
- Gene Name
- shc
- Uniprot ID
- P33247
- Uniprot Name
- Squalene--hopene cyclase
- Molecular Weight
- 71569.67 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52