AZD-9496
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AZD-9496
- DrugBank Accession Number
- DB15138
- Background
AZD-9496 is under investigation in clinical trial NCT02248090 (AZD9496 First Time in Patients Ascending Dose Study).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 442.482
Monoisotopic: 442.186812542 - Chemical Formula
- C25H25F3N2O2
- Synonyms
- Not Available
- External IDs
- AZD9496
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
- Kingdom
- Organic compounds
- Super Class
- Alkaloids and derivatives
- Class
- Harmala alkaloids
- Sub Class
- Not Available
- Direct Parent
- Harmala alkaloids
- Alternative Parents
- Beta carbolines / Cinnamic acids / 3-alkylindoles / Styrenes / Aralkylamines / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Pyrroles / Trialkylamines show 9 more
- Substituents
- 3-alkylindole / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide show 30 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DA9P7LN909
- CAS number
- 1639042-08-2
- InChI Key
- DFBDRVGWBHBJNR-BBNFHIFMSA-N
- InChI
- InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
- IUPAC Name
- (2E)-3-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenyl}prop-2-enoic acid
- SMILES
- C[C@@H]1CC2=C(NC3=C2C=CC=C3)[C@H](N1CC(C)(C)F)C1=C(F)C=C(\C=C\C(O)=O)C=C1F
References
- General References
- Not Available
- External Links
- ChemSpider
- 35000183
- BindingDB
- 50125052
- ChEMBL
- CHEMBL3623004
- ZINC
- ZINC000219669733
- PDBe Ligand
- KE9
- PDB Entries
- 5acc
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Breast Cancer 1 1 Completed Treatment ER+ HER2- Advanced Breast Cancer 1 1 Completed Treatment Postmenopausal Women With ER+ HER2- Primary Breast Cancer 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0029 mg/mL ALOGPS logP 4.79 ALOGPS logP 3.82 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.01 Chemaxon pKa (Strongest Basic) 4.65 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 56.33 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.67 m3·mol-1 Chemaxon Polarizability 45.7 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-0000900000-32c9c072d65dbc09c891 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0001900000-fe802badc08fe6e16cd0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009100000-2be04b688d591602665b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05g0-0209100000-7883dd2219a9d9cf4822 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-439b1d5a5c0f388c1bf7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0209000000-9903b0d4d43a270e2443 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 14:52 / Updated at June 12, 2020 16:53