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Irsenontrine

CAT: 0804-HY-132821-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132821-01Size:5 mg
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Description
Irsenontrine (E2027) is an orally active and selective phosphodiesterase 9 (PDE9) inhibitor. Irsenontrine can be used for the research of neurological diseases[1][2][3].
CAS Number
1429509-82-9
Product Name Alternative
E2027
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/irsenontrine.html
Purity
99.91
Solubility
DMSO : 12.5 mg/mL (warming; heat to 60°C)
Smiles
O=C1C2=C(N([C@@]3([H])CCOC3)N=C2)C4=CC=C(C5=C(C)C=NC(OC)=C5C)C=C4N1
Molecular Formula
C22H22N4O3
Molecular Weight
390.44
References & Citations
[1]Miyamoto, et al. Dementia therapeutic agent combining pyrazoloquinoline derivative and memantine. WO2018221550 A1|[2]Hershey LA, et al. Pharmacological Management of Dementia with Lewy Bodies. Drugs Aging. 2019;36 (4) :309-319.|[3]Eisai to present latest research on Alzheimer’s disease / dementia pipeline at the 14th international conference on Alzheimer’s & Parkinson’s diseases
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
PDE9

Chemical Information

Irsenontrine

Irsenontrine is under investigation in clinical trial NCT03467152 (Study to Evaluate the Efficacy, Safety and Tolerability of E2027 (Hereinafter Referred to as Irsenontrine) in Participants With Dementia With Lewy Bodies).

CAS Number1429509-82-9
PubChem CID136253996
IUPAC Name7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
Molecular FormulaC22H22N4O3
Molecular Weight390.4
XLogP2.4
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity619
SMILES
CC1=CN=C(C(=C1C2=CC3=C(C=C2)C4=C(C=NN4[C@H]5CCOC5)C(=O)N3)C)OC
InChI
InChI=1S/C22H22N4O3/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27)/t15-/m0/s1
InChIKey
CKJDCNZBABIEBZ-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Irsenontrine
CAS: 1429509-82-9
CID: 136253996
Formula: C22H22N4O3
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass390.16919058
Monoisotopic Mass390.16919058
Topological Polar Surface Area78.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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