NAV

Tovinontrine

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

Identification

Generic Name
Tovinontrine
DrugBank Accession Number
DB16193
Background

Tovinontrine is an orally administered, highly selective phosphodiesterase 9 (PDE9) small molecule inhibitor. Tovinontrine is under investigation in clinical trial NCT04474314 (A Study of IMR-687 in Subjects With Sickle Cell Disease).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 394.479
Monoisotopic: 394.211724101
Chemical Formula
C21H26N6O2
Synonyms
  • 6-((3S,4S)-4-METHYL-1-(2-PYRIMIDINYLMETHYL)-3-PYRROLIDINYL)-3-(TETRAHYDRO-2H-PYRAN-4-YL)IMIDAZO(1,5-A)PYRAZIN-8(7H)-ONE
  • 6-[(3S,4S-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-tetrahydropyran-4-yl-7H-imadazo[1,5-a]pyrazin-8-one
  • 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3- tetrahydropyran-4-yl-7H-imidazo[1,5-a]pyrazin-8-one
  • IMIDAZO(1,5-A)PYRAZIN-8(7H)-ONE, 6-((3S,4S)-4-METHYL-1-(2-PYRIMIDINYLMETHYL)-3-PYRROLIDINYL)-3-(TETRAHYDRO-2H-PYRAN-4-YL)-
External IDs
  • AF-68722
  • AF68722
  • CK-1598
  • CK1598
  • IMR 687
  • IMR-687
  • IMR687
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
W248Y1AKOR
CAS number
2062661-53-2
InChI Key
GWGNPYYVGANHRJ-GDBMZVCRSA-N
InChI
InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1
IUPAC Name
6-[(3S,4S)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidin-3-yl]-3-(oxan-4-yl)-7H,8H-imidazo[1,5-a]pyrazin-8-one
SMILES
C[C@@H]1CN(CC2=NC=CC=N2)C[C@H]1C1=CN2C(=NC=C2C(=O)N1)C1CCOCC1

References

General References
Not Available
ChemSpider
59718429
ChEMBL
CHEMBL4297290

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentSickle Cell Disease (SCD)1
2CompletedTreatmentSickle Cell Disease (SCD)1
2RecruitingTreatmentCardiovascular Disease (CVD) / Heart Failure / Heart Failure With Preserved Ejection Fraction (HFpEF)1
2RecruitingTreatmentCardiovascular Disease (CVD) / Heart Failure / Hearth Failure With Reduced Ejection Fraction (HFrEF)1
2TerminatedTreatmentBeta-Thalassemia1

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 Solubility0.697 mg/mLALOGPS
logP1.13ALOGPS
logP0.45Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.69Chemaxon
pKa (Strongest Basic)7.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area85.17 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity110.26 m3·mol-1Chemaxon
Polarizability42.67 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-0002-0009000000-8aa8f9733015eede97ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-74d995d1be9798feadae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0149000000-9107e0e314d4933ceb00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-0d8f58dd8cef4e610757
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-1139000000-ef998776492d5f9d1de0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-3169000000-eb4cb0d3e49bca73722a
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 18:15 / Updated at September 12, 2023 18:32