(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
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Identification
- Generic Name
- (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
- DrugBank Accession Number
- DB08458
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 400.309
Monoisotopic: 399.0833916 - Chemical Formula
- C21H22BrNO2
- 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
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- 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 / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Trialkylamines / Organopnictogen compounds show 3 more
- Substituents
- Alkyl aryl ether / Amine / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Bromobenzene 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
- JAZMZJDLZUDIDG-NSCUHMNNSA-N
- InChI
- InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
- IUPAC Name
- N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine
- SMILES
- CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445987
- PubChem Substance
- 99444929
- ChemSpider
- 393463
- BindingDB
- 50128062
- ChEMBL
- CHEMBL62855
- ZINC
- ZINC000003581390
- PDBe Ligand
- R88
- PDB Entries
- 1h36
Clinical Trials
- Clinical Trials
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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 0.000896 mg/mL ALOGPS logP 5.38 ALOGPS logP 5.06 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 8.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.54 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 106.27 m3·mol-1 Chemaxon Polarizability 41.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.941 Caco-2 permeable + 0.6606 P-glycoprotein substrate Substrate 0.6452 P-glycoprotein inhibitor I Inhibitor 0.5753 P-glycoprotein inhibitor II Inhibitor 0.8637 Renal organic cation transporter Inhibitor 0.722 CYP450 2C9 substrate Non-substrate 0.7189 CYP450 2D6 substrate Non-substrate 0.6426 CYP450 3A4 substrate Substrate 0.5942 CYP450 1A2 substrate Inhibitor 0.7081 CYP450 2C9 inhibitor Non-inhibitor 0.6099 CYP450 2D6 inhibitor Inhibitor 0.5758 CYP450 2C19 inhibitor Inhibitor 0.5306 CYP450 3A4 inhibitor Non-inhibitor 0.8846 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6398 Ames test AMES toxic 0.5244 Carcinogenicity Non-carcinogens 0.7855 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.5227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5553 hERG inhibition (predictor II) Inhibitor 0.5647
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-2114900000-e42babefd7f2c7f38147 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1039000000-638952e1bdc62604902c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-6905400000-60071237859be60e3320 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9112000000-e7583bd174dcf1e3bef0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2922100000-1b58129419984706dcd2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-9163000000-005d1d471cb5b12256bf 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]- 180.99438 predictedDeepCCS 1.0 (2019) [M+H]+ 183.35239 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.16762 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
- Catalyzes the cyclization of squalene into hopene.
- Specific Function
- lanosterol synthase activity
- Gene Name
- shc
- Uniprot ID
- P33247
- Uniprot Name
- Squalene--hopene cyclase
- Molecular Weight
- 71569.67 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