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Zilurgisertib

CAT: 0804-HY-145608-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145608-01Size:1 mg
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Description
Zilurgisertib (INCB-000928; NBU-928) is a selective ALK2 inhibitor with an IC50 value of 15 nM. Zilurgisertib inhibits SMAD1/5 phosphorylation with an IC50 value of 63 nM. Zilurgisertib inhibits hepcidin production and improve anemia. Zilurgisertib can be used in melanoma research[1][2].
CAS Number
2173389-57-4
Product Name Alternative
INCB-000928; NBU-928
UNSPSC
12352005
Target
TGF-β Receptor
Type
Reference compound
Related Pathways
TGF-beta/Smad
Applications
Cancer-Kinase/protease
Field of Research
Cancer; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/zilurgisertib.html
Purity
98.25
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC(C2=CC=C(C=C2)[C@]3(CN(C4CCOCC4)C5)[C@]5([H])C3)=CN=C1N)NC(CC6)(CC7)CCC67O
Molecular Formula
C30H38N4O3
Molecular Weight
502.65
References & Citations
[1]Li J, et al. Preparation of aminopyridine derivatives and their use as selective ALK-2 inhibitors. WO2018014829 A1.|[2]Stubbs M C, et al. ALK2 and JAK2 inhibition for improved treatment of anemia in myelofibrosis patients: Preclinical profile of an ALK2 inhibitor Zilurgisertib in combination with Ruxolitinib. Blood, 2023, 142: 1789.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
ALK2

Chemical Information

Zilurgisertib

Zilurgisertib is an inhibitor of activin A receptor type 1 (activin receptor-like kinase 2; ALK2; ALK-2; ACVR1; ACTR-I), with potential anti-anemic and ossification suppressive activities. Upon administration, zilurgisertib targets, binds to and inhibits the activity of ALK-2. This prevents ALK2-mediated signaling and ALK2-mediated excessive bone morphogenetic protein (BMP) signaling. This may suppress heterotopic ossification (HO). As ALK-2 enhances the secretion of hepcidin, a peptide liver hormone and a key modulator of iron homeostasis, zilurgisertib is able to decrease hepcidin expression in the liver, thereby increasing and restoring plasma iron levels, enhancing erythropoiesis, and correcting anemia of chronic disease (ACD). ALK2, a serine/threonine receptor kinase and type I cell surface receptor for BMPs, is constitutively activated due to activating mutations in inflammatory conditions, various types of cancer, and in fibrodysplasia ossificans progressiva (FOP). Elevated serum hepcidin levels enhance storage of iron, reduce iron availability and causes iron deficiency anemia.

CAS Number2173389-57-4
PubChem CID138628908
IUPAC Name2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
Molecular FormulaC30H38N4O3
Molecular Weight502.6
XLogP3.4
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity844
SMILES
C1COCCC1N2C[C@H]3C[C@]3(C2)C4=CC=C(C=C4)C5=CC(=C(N=C5)N)C(=O)NC67CCC(CC6)(CC7)O
InChI
InChI=1S/C30H38N4O3/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24/h1-4,15,17,23-24,36H,5-14,16,18-19H2,(H2,31,32)(H,33,35)/t23-,28?,29?,30+/m1/s1
InChIKey
KPRPFTOLWQQUAV-OCVAFRRMSA-N
Chemical Structure
2D Structure
2D structure of Zilurgisertib
CAS: 2173389-57-4
CID: 138628908
Formula: C30H38N4O3
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass502.29439109
Monoisotopic Mass502.29439109
Topological Polar Surface Area101 Ų
Heavy Atom Count37
Formal Charge0
Complexity844
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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