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PDE1-IN-2

CAT: 0804-HY-101490-01Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-101490-01Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PDE1-IN-2 is a PDE1 inhibitor extracted from patent WO2016/55618 A1, example 31. PDE1-IN-2 has IC50 values of 6 nM, 140 nM and 164 nM for PDE1C, PDE1B and PDE1A, respectvely. PDE1-IN-2 is developed for the research of neurodegenerative disorders and psychiatric disorders[1].
CAS Number
1904611-63-7
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/PDE1-IN-2.html
Concentration
10mM
Purity
98.0
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
O=C1C2=NN=C(C3CCOCC3)N2C=C(Br)N1CC4CCCC4
Molecular Formula
C16H21BrN4O2
Molecular Weight
381.27
References & Citations
[1]Jan Kehler, et al. Triazolopyrazinones as pde1 inhibitors. WO2016055618A1.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PDE1

Chemical Information

Pde1-IN-2
CAS Number1904611-63-7
PubChem CID121273157
IUPAC Name6-bromo-7-(cyclopentylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27
XLogP2.3
Topological Polar Surface Area60.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity488
SMILES
C1CCC(C1)CN2C(=CN3C(=NN=C3C2=O)C4CCOCC4)Br
InChI
InChI=1S/C16H21BrN4O2/c17-13-10-21-14(12-5-7-23-8-6-12)18-19-15(21)16(22)20(13)9-11-3-1-2-4-11/h10-12H,1-9H2
InChIKey
UDLAXUPVISWZSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde1-IN-2
CAS: 1904611-63-7
CID: 121273157
Formula: C16H21BrN4O2
MW: 381.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.27
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass380.08479
Monoisotopic Mass380.08479
Topological Polar Surface Area60.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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