NAV

AZD-4017

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

Identification

Generic Name
AZD-4017
DrugBank Accession Number
DB14875
Background

AZD-4017 is under investigation in clinical trial NCT01173471 (A Phase IIa Study to Assess the Tolerability, Safety, and Efficacy of AZD4017 for Raised Intra-ocular Pressure).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 419.581
Monoisotopic: 419.224262627
Chemical Formula
C22H33N3O3S
Synonyms
Not Available
External IDs
  • AZD4017
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
3JL137394Y
CAS number
1024033-43-9
InChI Key
NCDZABJPWMBMIQ-INIZCTEOSA-N
InChI
InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
IUPAC Name
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl]acetic acid
SMILES
CCCSC1=C(C=CC(=N1)N1CCC[C@@H](CC(O)=O)C1)C(=O)NC1CCCCC1

References

General References
Not Available
ChemSpider
28665037
BindingDB
50392216
ChEMBL
CHEMBL2153191
ZINC
ZINC000095575356
PDBe Ligand
14M
PDB Entries
4hfr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedBasic ScienceIncreased Intra Ocular Pressure (IOP)1
2CompletedTreatmentIatrogenic Cushing's Disease1
2CompletedTreatmentIdiopathic Intracranial Hypertension1
2CompletedTreatmentType 2 Diabetes Mellitus1
1CompletedNot AvailableHealthy Volunteers (HV)2

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 Solubility0.0137 mg/mLALOGPS
logP4.19ALOGPS
logP3.99Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.16Chemaxon
pKa (Strongest Basic)4.23Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.53 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity118.91 m3·mol-1Chemaxon
Polarizability47.79 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-00di-0006900000-af15170c7d9848d9f46b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1000900000-b822a74af7c4eb5d0a08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1059200000-70e3279900ff90162bbc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-5094500000-c37e4b8784156510708a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-3319200000-29d275f00feaa9bfa233
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-067m-4469200000-159bb4d4c537694ffd20
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]-224.3706617
predicted
DarkChem Lite v0.1.0
[M-H]-199.41982
predicted
DeepCCS 1.0 (2019)
[M+H]+225.7198617
predicted
DarkChem Lite v0.1.0
[M+H]+201.77782
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.93797
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:32 / Updated at June 12, 2020 16:53