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

Identification
NameAZD-9056
Accession NumberDB12594
TypeSmall Molecule
GroupsInvestigational
Description

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

Structure
Thumb
SynonymsNot Available
External IDs AZD9056
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIF13K378W4L
CAS number345304-65-6
WeightAverage: 419.01
Monoisotopic: 418.2387061
Chemical FormulaC24H35ClN2O2
InChI KeyHSQAARMBHJCUOK-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableRheumatoid Arthritis1
1CompletedBasic ScienceHealthy Volunteers1
1WithdrawnBasic ScienceRheumatoid Arthritis1
2CompletedTreatmentRheumatoid Arthritis1
Properties
StateNot Available
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropylamines
Direct ParentPhenylpropylamines
Alternative Parents2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Chlorobenzenes / Aralkylamines / Aryl chlorides / Vinylogous halides / 1,3-aminoalcohols / Secondary carboxylic acid amides / Amino acids and derivatives
SubstituentsPhenylpropylamine / 2-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzamide / Benzoic acid or derivatives / Benzoyl / Aralkylamine / Chlorobenzene / Halobenzene / Aryl chloride
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Drug created on October 20, 2016 17:05 / Updated on September 01, 2017 12:22