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JNK3 inhibitor-4

CAT: 0931-T72715-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72715-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2409109-65-3
Target
Others, JNK
Related Pathways
MAPK, Others
Bioactivity
JNK3 Inhibitor-4, a potent 2-aryl-1-pyrimidinyl-1H-imidazole-5-yl acetonitrile derivative, demonstrates a strong inhibitory effect on JNK3 with an IC 50 value of 1.0 nM. It exhibits exceptional selectivity against JNK3 when compared to other protein kinases, including isoforms JNK1 (IC 50 = 143.9 nM) and JNK2 (IC 50 = 298.2 nM) . Additionally, JNK3 Inhibitor-4 benefits from neuroprotective properties and is predicted to permeate the blood-brain barrier effectively.
Smiles
C(C#N)C=1N(C(=NC1)C2=CC3=C(C=C2)C=CC=C3)C4=NC(N[C@@H]5CN(C(=O)C6CC6)CCC5)=NC=C4
Molecular Formula
C28H27N7O
Molecular Weight
477.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

JNK3 inhibitor-4
CAS Number2409109-65-3
PubChem CID148488346
IUPAC Name2-[3-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetonitrile
Molecular FormulaC28H27N7O
Molecular Weight477.6
XLogP3.7
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity824
SMILES
C1C[C@@H](CN(C1)C(=O)C2CC2)NC3=NC=CC(=N3)N4C(=CN=C4C5=CC6=CC=CC=C6C=C5)CC#N
InChI
InChI=1S/C28H27N7O/c29-13-11-24-17-31-26(22-10-7-19-4-1-2-5-21(19)16-22)35(24)25-12-14-30-28(33-25)32-23-6-3-15-34(18-23)27(36)20-8-9-20/h1-2,4-5,7,10,12,14,16-17,20,23H,3,6,8-9,11,15,18H2,(H,30,32,33)/t23-/m0/s1
InChIKey
MIFPZJRPCSILQA-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of JNK3 inhibitor-4
CAS: 2409109-65-3
CID: 148488346
Formula: C28H27N7O
MW: 477.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass477.22770851
Monoisotopic Mass477.22770851
Topological Polar Surface Area99.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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