NAV

AZD-9056

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
AZD-9056
DrugBank Accession Number
DB12594
Background

AZD9056 has been used in trials studying the basic science and treatment of Rheumatoid Arthritis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 419.01
Monoisotopic: 418.2387061
Chemical Formula
C24H35ClN2O2
Synonyms
Not Available
External IDs
  • AZD9056
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylpropylamines
Direct Parent
Phenylpropylamines
Alternative Parents
2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Chlorobenzenes / Aralkylamines / Aryl chlorides / Vinylogous halides / 1,3-aminoalcohols / Secondary carboxylic acid amides / Amino acids and derivatives
show 5 more
Substituents
1,3-aminoalcohol / 2-halobenzoic acid or derivatives / Alcohol / Alkanolamine / Amine / Amino acid or derivatives / Aralkylamine / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide
show 22 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
F13K378W4L
CAS number
345304-65-6
InChI Key
HSQAARMBHJCUOK-UHFFFAOYSA-N
InChI
InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)
IUPAC Name
N-[(adamantan-1-yl)methyl]-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
SMILES
OCCCNCCCC1=CC(C(=O)NCC23CC4CC(CC(C4)C2)C3)=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
10161381
PubChem Substance
347828813
ChemSpider
8336889
ChEMBL
CHEMBL3545108
ZINC
ZINC000034356159

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRheumatoid Arthritis1
1CompletedNot AvailableHealthy Volunteers (HV)1
1CompletedNot AvailableRheumatoid Arthritis1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1WithdrawnBasic ScienceRheumatoid Arthritis1

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 Solubility0.00034 mg/mLALOGPS
logP4.33ALOGPS
logP3.74Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)13.64Chemaxon
pKa (Strongest Basic)9.94Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area61.36 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity118.78 m3·mol-1Chemaxon
Polarizability47.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-014i-0003900000-2f4af5b14c0f00d502d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4003900000-431f63a0a684b89ca44e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6w-0903000000-c54778dff125bd26bf70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9005100000-29702f31c9d050872289
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8844291f592c415d0629
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7a-0920000000-0f28c71925188c791758
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.85822
predicted
DeepCCS 1.0 (2019)
[M+H]+208.62454
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.22313
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:05 / Updated at June 12, 2020 16:53