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Zunsemetinib

CAT: 1568-C01586-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C01586-25mgSize:25 mg
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CAS Number
1640282-42-3
Synonyms
ATI-450, CDD-450
Target
MAPKAPK2
Applications
MAPK
Molecular Formula
C25H22ClF2N5O3
Additionnal Information
Zunsemetinib (ATI-450, CDD-450) is a selective inhibitor of p38α mitogen-activated protein kinase-activated protein kinase 2 (MK2) that mediates inflammatory responses. It reduces inflammation in cryopyrinopathy, alleviates arthritis, and potentially prevents tachyphylaxis.

Chemical Information

Zunsemetinib

ATI-450 was under investigation in clinical trials (NCT05279417 and NCT05216224) for treating patients with rheumatoid arthritis and hidradenitis suppurativa, respectively. Additionally, ATI-450 was studied in a terminated trial (NCT05511519) to treat patients with psoriatic arthritis. Zunsemetinib is being investigated in a new clinical trial (NCT06374459) for the treatment of hormone receptor-positive and HER2-negative metastatic breast cancer with bone metastasis.

CAS Number1640282-42-3
PubChem CID86291496
IUPAC Name3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
Molecular FormulaC25H22ClF2N5O3
Molecular Weight513.9
XLogP2.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity888
SMILES
CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F
InChI
InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
InChIKey
FQPQMJULRZINPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zunsemetinib
CAS: 1640282-42-3
CID: 86291496
Formula: C25H22ClF2N5O3
MW: 513.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.9
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass513.1379236
Monoisotopic Mass513.1379236
Topological Polar Surface Area101 Ų
Heavy Atom Count36
Formal Charge0
Complexity888
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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HY-139553A-01(R) -Zunsemetinib

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