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PDE10-IN-1

CAT: 0804-HY-12813-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12813-01Size:5 mg
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Description
PDE10-IN-1 is a potent PDE10-IN-1 inhibitor extracted from Patent WO 2013192273 A1, for treating CNS and metabolic disorders.
CAS Number
1516896-09-5
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/PDE10-IN-1.html
Purity
99.44
Solubility
DMSO : 2 mg/mL (ultrasonic)
Smiles
CC1=C([C@H]2[C@H](C3=NN4C(C(C)=NC=C4C)=N3)C2)N=C5C6=C(N=CC=C6)C=CN51
Molecular Formula
C21H19N7
Molecular Weight
369.42
References & Citations
[1]Campbell, John Emmerson, et al. Preparation of heteroaryl compounds as PDE-10 inhibitors for treating CNS and metabolic disorders. Patent WO 2013192273 A1 20131227.
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
PDE10

Chemical Information

Pde10-IN-1
CAS Number1516896-09-5
PubChem CID72709059
IUPAC Name2-[(1R,2R)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]-3-methylimidazo[2,1-f][1,6]naphthyridine
Molecular FormulaC21H19N7
Molecular Weight369.4
XLogP3
Topological Polar Surface Area73.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity601
SMILES
CC1=CN=C(C2=NC(=NN12)[C@@H]3C[C@H]3C4=C(N5C=CC6=C(C5=N4)C=CC=N6)C)C
InChI
InChI=1S/C21H19N7/c1-11-10-23-12(2)20-25-19(26-28(11)20)16-9-15(16)18-13(3)27-8-6-17-14(21(27)24-18)5-4-7-22-17/h4-8,10,15-16H,9H2,1-3H3/t15-,16-/m1/s1
InChIKey
ZLHNYULRKIEGAY-HZPDHXFCSA-N
Chemical Structure
2D Structure
2D structure of Pde10-IN-1
CAS: 1516896-09-5
CID: 72709059
Formula: C21H19N7
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass369.17019364
Monoisotopic Mass369.17019364
Topological Polar Surface Area73.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity601
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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