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PDE12-IN-3

CAT: 0804-HY-124768-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-124768-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PDE12-IN-3 is a phosphodiesterase 12 (PDE12) inhibitor with a pXC50 of 7.68. Antiviral activity[1].
CAS Number
1803357-22-3
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pde12-in-3.html
Purity
98.02
Solubility
DMSO : 80 mg/mL (ultrasonic)
Smiles
N#CC1=CC2=C(C=C1)C(C3=NC4=CC=C(C(N5C(CO)C(C6=CC=CC=C6)OCC5)=O)C=C4N3C)=CN2
Molecular Formula
C29H25N5O3
Molecular Weight
491.54
References & Citations
[1]Wood ER, et al. The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors. J Biol Chem. 2015 Aug 7;290 (32) :19681-96.
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
PDE12

Chemical Information

Pde12-IN-3
CAS Number1803357-22-3
PubChem CID138454777
IUPAC Name3-[6-[3-(hydroxymethyl)-2-phenylmorpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1H-indole-6-carbonitrile
Molecular FormulaC29H25N5O3
Molecular Weight491.5
XLogP2.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity871
SMILES
CN1C2=C(C=CC(=C2)C(=O)N3CCOC(C3CO)C4=CC=CC=C4)N=C1C5=CNC6=C5C=CC(=C6)C#N
InChI
InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3
InChIKey
BFUYKHPXWBXKQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde12-IN-3
CAS: 1803357-22-3
CID: 138454777
Formula: C29H25N5O3
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass491.19573968
Monoisotopic Mass491.19573968
Topological Polar Surface Area107 Ų
Heavy Atom Count37
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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