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Gusacitinib (hydrochloride)

CAT: 0804-HY-103018ASize: 1 EachDry Ice: NoHazardous: No
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Description
Gusacitinib (ASN-002) hydrochloride is an orally active dual SYK/JAK kinase inhibitor with IC50 values of 5, 46, 4, 11 and 8 nM for SYK, JAK1, JAK2, JAK3 and TYK2, respectively. Gusacitinib hydrochloride rapidly and significantly suppressed key inflammatory pathways implicated in atopic dermatitis pathogenesis. Gusacitinib hydrochloride can be used in the research of chronic hand eczema and cancers such as basal cell carcinoma[1][2].
CAS Number
2228989-14-6
Product Name Alternative
ASN-002 (hydrochloride)
UNSPSC
12352005
Target
JAK; Syk
Type
Reference compound
Related Pathways
Epigenetics; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/gusacitinib-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
N#CCC1CCN(C2=NC(NC3=CC=C(N4CCC(O)CC4)C=C3)=C5C(C=NNC5=O)=N2)CC1.[H]Cl
Molecular Formula
C24H29ClN8O2
Molecular Weight
496.99
References & Citations
[1]Xie Z, et al. Small-Molecule Kinase Inhibitors for the Treatment of Nononcologic Diseases. J Med Chem. 2021 Feb 11;64 (3) :1283-1345. |[2]Garcia-Melendo C, et al. Janus Kinase Inhibitors in Dermatology: Part 1 - General Considerations and Applications in Vitiligo and Alopecia Areata. Actas Dermo-Sifiliográficas, 2021, 112 (6) : 503-515.|[3]Sanjeeva Reddy, et al. Abstract 792: ASN002: A novel dual SYK/JAK inhibitor with strong antitumor activity. AACR 106th Annual Meeting 2015; April 18-22, 2015; Philadelphia, PA.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Gusacitinib Hydrochloride

See also: Gusacitinib (has active moiety).

CAS Number2228989-14-6
PubChem CID139593390
IUPAC Name2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile;hydrochloride
Molecular FormulaC24H29ClN8O2
Molecular Weight497.0
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity775
SMILES
C1CN(CCC1CC#N)C2=NC3=C(C(=O)NN=C3)C(=N2)NC4=CC=C(C=C4)N5CCC(CC5)O.Cl
InChI
InChI=1S/C24H28N8O2.ClH/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31;/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29);1H
InChIKey
KAYUSRUJDSKRCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gusacitinib Hydrochloride
CAS: 2228989-14-6
CID: 139593390
Formula: C24H29ClN8O2
MW: 497.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass496.2101999
Monoisotopic Mass496.2101999
Topological Polar Surface Area130 Ų
Heavy Atom Count35
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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