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FLT3/ITD-IN-2

CAT: 0804-HY-144710Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144710Size:1 Each
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Description
FLT3/ITD-IN-2 (Compound 17) is a potent FLT3 internal tandem duplications (FLT3-ITD) inhibitor with IC50 values of 0.3, 0.4 and 1.0 nM against FLT3D835Y, FLT3 and FLT3-ITD, respectively. FLT3/ITD-IN-2 potently inhibits the phosphorylation of FLT3 and displays excellent antiproliferative activities against acute myeloid leukemia cell lines[1].
CAS Number
2489446-59-3
UNSPSC
12352005
Target
FLT3
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/flt3-itd-in-2.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C2N=C(C=CN2N=C1)N[C@@H]3CCCNC3)NC4=CC=C(C=C4C(F)(F)F)N5CCOCC5
Molecular Formula
C23H26F3N7O2
Molecular Weight
489.49
References & Citations
[1]Chen Y, et al. Discovery and structure - activity relationship exploration of pyrazolo[1,5-a]pyrimidine derivatives as potent FLT3-ITD inhibitors. Bioorg Med Chem. 2021 Oct 15;48:116422.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Flt3/itd-IN-2
CAS Number2489446-59-3
PubChem CID163408821
IUPAC NameN-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC23H26F3N7O2
Molecular Weight489.5
XLogP2.2
Topological Polar Surface Area95.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity724
SMILES
C1C[C@H](CNC1)NC2=NC3=C(C=NN3C=C2)C(=O)NC4=C(C=C(C=C4)N5CCOCC5)C(F)(F)F
InChI
InChI=1S/C23H26F3N7O2/c24-23(25,26)18-12-16(32-8-10-35-11-9-32)3-4-19(18)30-22(34)17-14-28-33-7-5-20(31-21(17)33)29-15-2-1-6-27-13-15/h3-5,7,12,14-15,27H,1-2,6,8-11,13H2,(H,29,31)(H,30,34)/t15-/m1/s1
InChIKey
OVUNCUIZEBAAGC-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Flt3/itd-IN-2
CAS: 2489446-59-3
CID: 163408821
Formula: C23H26F3N7O2
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass489.21000758
Monoisotopic Mass489.21000758
Topological Polar Surface Area95.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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