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JNK3 inhibitor-1

CAT: 0013-GTR19188582Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188582Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
This highly potent and selective JNK3 inhibitor exhibits an IC50 of 5 nM. Its favorable pharmacokinetic profile, including oral bioavailability and brain penetration, supports its use in research models of neurological disorders such as Parkinson's and Alzheimer's disease.
CAS Number
2622877-97-6
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
Cc1nc2n (ncc2cc1Nc1c (F) cccc1Cl) -c1csc (c1) C (=O) NC1COC1
Molecular Formula
C21H17ClFN5O2S
Molecular Weight
457.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

JNK3 inhibitor-1
CAS Number2622877-97-6
PubChem CID156155310
IUPAC Name4-[5-(2-chloro-6-fluoroanilino)-6-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Molecular FormulaC21H17ClFN5O2S
Molecular Weight457.9
XLogP4.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity661
SMILES
CC1=C(C=C2C=NN(C2=N1)C3=CSC(=C3)C(=O)NC4COC4)NC5=C(C=CC=C5Cl)F
InChI
InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
InChIKey
KDMADGZAPDHVHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of JNK3 inhibitor-1
CAS: 2622877-97-6
CID: 156155310
Formula: C21H17ClFN5O2S
MW: 457.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.9
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass457.0775518
Monoisotopic Mass457.0775518
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity661
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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