(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine
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Identification
- Generic Name
- (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine
- DrugBank Accession Number
- DB02139
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 444.34
Monoisotopic: 443.100853225 - Chemical Formula
- C22H23BrFN3O
- 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Indazoles / Bromobenzenes / Alkyl aryl ethers / Aryl fluorides / Aryl bromides / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Organofluorides show 2 more
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzopyrazole / Bromobenzene show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YDWPQZUWZDRRSE-AATRIKPKSA-N
- InChI
- InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
- IUPAC Name
- [(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine
- SMILES
- CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445990
- PubChem Substance
- 46509024
- ChemSpider
- 393466
- BindingDB
- 50128067
- ChEMBL
- CHEMBL65730
- ZINC
- ZINC000003581378
- PDBe Ligand
- R04
- PDB Entries
- 1h3a
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 0.00241 mg/mL ALOGPS logP 5.35 ALOGPS logP 5.48 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 8.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.29 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 127.86 m3·mol-1 Chemaxon Polarizability 44.84 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 + 0.9939 Caco-2 permeable + 0.5438 P-glycoprotein substrate Substrate 0.5567 P-glycoprotein inhibitor I Inhibitor 0.665 P-glycoprotein inhibitor II Inhibitor 0.9859 Renal organic cation transporter Inhibitor 0.5806 CYP450 2C9 substrate Non-substrate 0.8694 CYP450 2D6 substrate Non-substrate 0.6559 CYP450 3A4 substrate Substrate 0.6401 CYP450 1A2 substrate Inhibitor 0.6926 CYP450 2C9 inhibitor Inhibitor 0.5183 CYP450 2D6 inhibitor Non-inhibitor 0.6645 CYP450 2C19 inhibitor Inhibitor 0.7503 CYP450 3A4 inhibitor Inhibitor 0.6824 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.964 Ames test Non AMES toxic 0.5899 Carcinogenicity Non-carcinogens 0.8262 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6144 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6641 hERG inhibition (predictor II) Inhibitor 0.7593
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-9000800000-2c7754bee19fc0131a7d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-4206900000-a1a4f23f5be5cc1aca5b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-6009500000-ad0c8ea83c7267419eee Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00or-9003100000-1f4604c9750e4cf04f1f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9015100000-ce590287a469506d8816 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-4039100000-7fe37431e64e7aa190b1 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]- 193.23866 predictedDeepCCS 1.0 (2019) [M+H]+ 195.5967 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.58286 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52