AZD-9496

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
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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
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
ChemSpider
35000183
BindingDB
50125052
ChEMBL
CHEMBL3623004
ZINC
ZINC000219669733
PDBe Ligand
KE9
PDB Entries
5acc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentBreast Cancer1
1CompletedTreatmentER+ HER2- Advanced Breast Cancer1
1CompletedTreatmentPostmenopausal Women With ER+ HER2- Primary Breast Cancer1

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
PropertyValueSource
Water Solubility0.0029 mg/mLALOGPS
logP4.79ALOGPS
logP3.82Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.01Chemaxon
pKa (Strongest Basic)4.65Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area56.33 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity118.67 m3·mol-1Chemaxon
Polarizability45.7 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0000900000-32c9c072d65dbc09c891
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0001900000-fe802badc08fe6e16cd0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009100000-2be04b688d591602665b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-0209100000-7883dd2219a9d9cf4822
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-439b1d5a5c0f388c1bf7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0209000000-9903b0d4d43a270e2443
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:52 / Updated at June 12, 2020 16:53