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NEK7 degrader-1

CAT: 0013-GTR19280655-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280655-01Size:10 mg
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Description
NEK7degrader-1 (Compound 17) is a NEK7 degrader with a DC50 of 0.1 nM. It inhibits caspase-1 activity and IL-Ιβ release in macrophages in a dose-dependent manner in response to NLRP3 inflammasome activation. NEK7degrader-1 is useful for researching autoinflammatory and autoimmune diseases (like multiple sclerosis), neurodegenerative disorders (such as Alzheimer's disease), and cardiovascular and pigment diseases (including pericarditis and type 2 diabetes) .
CAS Number
3069891-91-1
Smiles
O=C1NC (=O) C (C2=C (Cl) C=C (C=C2Cl) CNC (=O) C (C3=NC=C (C=N3) C) (C) C) CC1
Molecular Formula
C21H22Cl2N4O3
Molecular Weight
449.33
Notes
For research use only.

Chemical Information

Ghv7HF46BG
CAS Number3069891-91-1
PubChem CID176157253
IUPAC NameN-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-(5-methylpyrimidin-2-yl)propanamide
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.3
XLogP2.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity655
SMILES
CC1=CN=C(N=C1)C(C)(C)C(=O)NCC2=CC(=C(C(=C2)Cl)C3CCC(=O)NC3=O)Cl
InChI
InChI=1S/C21H22Cl2N4O3/c1-11-8-24-19(25-9-11)21(2,3)20(30)26-10-12-6-14(22)17(15(23)7-12)13-4-5-16(28)27-18(13)29/h6-9,13H,4-5,10H2,1-3H3,(H,26,30)(H,27,28,29)
InChIKey
VKROEWYACWPSOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ghv7HF46BG
CAS: 3069891-91-1
CID: 176157253
Formula: C21H22Cl2N4O3
MW: 449.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight449.3
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass448.1068960
Monoisotopic Mass448.1068960
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes