NAV

Aganepag isopropyl

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

Identification

Generic Name
Aganepag isopropyl
DrugBank Accession Number
DB16085
Background

Aganepag isopropyl is under investigation in clinical trial NCT01110499 (Safety and Efficacy of AGN-210961 Ophthalmic Solution Compared With Bimatoprost Ophthalmic Solution in Patients With Glaucoma or Ocular Hypertension).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 471.66
Monoisotopic: 471.244329849
Chemical Formula
C27H37NO4S
Synonyms
  • Aganepag isopropyl
External IDs
  • AGN-210961
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
R096XE6760
CAS number
910562-20-8
InChI Key
GKRBCKDGBDUAIQ-URXFXBBRSA-N
InChI
InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1
IUPAC Name
propan-2-yl 5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]propyl}thiophene-2-carboxylate
SMILES
CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](CCCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O

References

General References
Not Available
ChemSpider
24818410
ChEMBL
CHEMBL2105714
ZINC
ZINC000084759270

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOcular Hypertension / Ocular Hypertension, Primary Open-angle Glaucoma (POAG)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
PropertyValueSource
Water Solubility0.000567 mg/mLALOGPS
logP5.91ALOGPS
logP6.59Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)14.46Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.84 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity132.75 m3·mol-1Chemaxon
Polarizability53.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0uk9-0000900000-5fc2f14e04a644ead445
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02mi-0005900000-170de94dc52056cce0e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-5293151a9a81541511e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r6-3309600000-46890b15d51f866de12e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0296600000-386ea1397549623c55d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mu-1306900000-2e181a383e6086e0d94d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:04 / Updated at February 21, 2021 18:55