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TRK II-IN-1

CAT: 0931-T73033-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T73033-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2904690-41-9
Target
C-RET, VEGFR, FLT, Trk receptor
Related Pathways
Tyrosine Kinase/Adaptors, Apoptosis, Angiogenesis
Bioactivity
TRK II-IN-1 is a potent type II inhibitor of tropomyosin receptor kinases (TRK), with IC50 values of 3.3, 6.4, 4.3, and 9.4 nM against TRKA, TRKB, TRKC, and the mutant TRKA G667C, respectively. It also exhibits IC50 values of 1.3 nM against FLT3, 9.9 nM against RET, and 71.1 nM against VEGFR2. TRK II-IN-1 primarily serves as a research tool for studying TRK-driven cancers [1].
Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)[C@@H]3CCN(C3)C4=NN5C(=NC=C5C6=CC=CC=N6)C=C4)C(F)(F)F
Molecular Formula
C29H31F3N8O
Molecular Weight
564.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Trk II-IN-1
CAS Number2904690-41-9
PubChem CID165177995
IUPAC Name(3R)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-pyridin-2-ylimidazo[1,2-b]pyridazin-6-yl)pyrrolidine-3-carboxamide
Molecular FormulaC29H31F3N8O
Molecular Weight564.6
XLogP2.9
Topological Polar Surface Area81.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity887
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)[C@@H]3CCN(C3)C4=NN5C(=NC=C5C6=CC=CC=N6)C=C4)C(F)(F)F
InChI
InChI=1S/C29H31F3N8O/c1-37-12-14-38(15-13-37)18-20-5-6-22(16-23(20)29(30,31)32)35-28(41)21-9-11-39(19-21)27-8-7-26-34-17-25(40(26)36-27)24-4-2-3-10-33-24/h2-8,10,16-17,21H,9,11-15,18-19H2,1H3,(H,35,41)/t21-/m1/s1
InChIKey
WYCSRUVPJUYDGP-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of Trk II-IN-1
CAS: 2904690-41-9
CID: 165177995
Formula: C29H31F3N8O
MW: 564.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass564.25729213
Monoisotopic Mass564.25729213
Topological Polar Surface Area81.9 Ų
Heavy Atom Count41
Formal Charge0
Complexity887
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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