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PDE12-IN-1

CAT: 0804-HY-117318-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117318-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PDE12-IN-1 is a potent and selective PDE12 inhibitor with a pIC50 value for enzyme inhibition of 9.1. PDE12-IN-1 increases 2′,5′-linked adenylate polymers (2-5A) levels, and the pEC50 value is 7.7. PDE12-IN-1 shows antiviral activity[1].
CAS Number
2259620-80-7
Product Name Alternative
SMP 114
UNSPSC
12352005
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/pde12-in-1.html
Purity
98.85
Solubility
DMSO : 90 mg/mL (ultrasonic)
Smiles
N#CC1=CC2=C(C=C1)C(C3=NC4=CC(Br)=C(C(N5[C@H](CO)[C@@H](C6=CC=C(F)C=C6)OCC5)=O)C=C4N3C)=CN2CC
Molecular Formula
C31H27BrFN5O3
Molecular Weight
616.48
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
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PDE12

Chemical Information

Pde12-IN-1
CAS Number2259620-80-7
PubChem CID146047124
IUPAC Name3-[5-bromo-6-[(2R,3R)-2-(4-fluorophenyl)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1-ethylindole-6-carbonitrile
Molecular FormulaC31H27BrFN5O3
Molecular Weight616.5
XLogP4
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity990
SMILES
CCN1C=C(C2=C1C=C(C=C2)C#N)C3=NC4=C(N3C)C=C(C(=C4)Br)C(=O)N5CCO[C@@H]([C@H]5CO)C6=CC=C(C=C6)F
InChI
InChI=1S/C31H27BrFN5O3/c1-3-37-16-23(21-9-4-18(15-34)12-26(21)37)30-35-25-14-24(32)22(13-27(25)36(30)2)31(40)38-10-11-41-29(28(38)17-39)19-5-7-20(33)8-6-19/h4-9,12-14,16,28-29,39H,3,10-11,17H2,1-2H3/t28-,29-/m1/s1
InChIKey
YWMAQKQMUXYMAZ-FQLXRVMXSA-N
Chemical Structure
2D Structure
2D structure of Pde12-IN-1
CAS: 2259620-80-7
CID: 146047124
Formula: C31H27BrFN5O3
MW: 616.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass615.12813
Monoisotopic Mass615.12813
Topological Polar Surface Area96.3 Ų
Heavy Atom Count41
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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