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Itacnosertib (hydrochloride)

CAT: 0804-HY-109179A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-109179A-01Size:5 mg
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Description
Itacnosertib hydrochloride (TP-0184 hydrochloride) is the inhibitor for FLT3, ACVR1 (ALK2, IC50=8 nM) and JAK2 (IC50=8540 nM) . Itacnosertib hydrochloride exhibits anti-leukemic activity[1][2].
CAS Number
2409543-84-4
Product Name Alternative
TP-0184 (hydrochloride)
UNSPSC
12352005
Target
Akt; Anaplastic lymphoma kinase (ALK) ; FLT3; JAK; mTOR; PI3K; STAT; TGF-beta/Smad; TGF-β Receptor
Type
Reference compound
Related Pathways
Epigenetics; JAK/STAT Signaling; PI3K/Akt/mTOR; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt; TGF-beta/Smad
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/itacnosertib-hydrocholide.html
Concentration
10mM
Purity
99.43
Solubility
DMSO : 5.56 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CN1CCN(C2=CC=C(NC3=NC=CC(NC4=CC=CN=C4C5=NC=CC=C5)=N3)C=C2OC)CC1.[H]Cl
Molecular Formula
C26H29ClN8O
Molecular Weight
505.01
References & Citations
[1]Mollard A, et al. Preparation of [ (piperazinylphenyl) amino]pyrimidine derivatives as JAK2 and ALK2 inhibitors. WO2014151871A2. 2014-09-25.|[2]Tyagi A, et al., TP-0184 inhibits FLT3/ACVR1 to overcome FLT3 inhibitor resistance and hinder AML growth synergistically with venetoclax. Leukemia. 2024 Jan;38 (1) :82-95.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
ALK2; JAK2

Chemical Information

Itacnosertib (hydrocholide)
CAS Number2409543-84-4
PubChem CID170453359
IUPAC Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine;hydrochloride
Molecular FormulaC26H29ClN8O
Molecular Weight505.0
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity632
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC.Cl
InChI
InChI=1S/C26H28N8O.ClH/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20;/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32);1H
InChIKey
ABZRWCMUFGOVSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itacnosertib (hydrocholide)
CAS: 2409543-84-4
CID: 170453359
Formula: C26H29ClN8O
MW: 505.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass504.2152853
Monoisotopic Mass504.2152853
Topological Polar Surface Area91.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity632
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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