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KRAS ligand 3

CAT: 0804-HY-161234Size: 1 EachDry Ice: NoHazardous: No
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Description
KRAS ligand 3 (compound 1) is BTX-6654 target-binding ligand that can bind KRAS inhibitor and diaplay synergistic tumor growth inhibiton[1].
CAS Number
2654741-53-2
UNSPSC
12352005
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/kras-ligand-3.html
Solubility
10 mM in DMSO
Smiles
FC(F)(F)C1=C(C)C([C@@H](C)NC2=NN=C(C)C3=CC=C(N4CCN(C)CC4)C=C32)=CC=C1
Molecular Formula
C24H28F3N5
Molecular Weight
443.51
References & Citations
[1]Kyle Begovich, et al. Cereblon-Based Bifunctional Degrader of SOS1, BTX-6654, Targets Multiple KRAS Mutations and Inhibits Tumor Growt. Mol Cancer Ther. 2024 Jan 15.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

KRAS ligand 3
CAS Number2654741-53-2
PubChem CID156495623
IUPAC Name4-methyl-7-(4-methylpiperazin-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
Molecular FormulaC24H28F3N5
Molecular Weight443.5
XLogP4.9
Topological Polar Surface Area44.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity609
SMILES
CC1=C(C=CC=C1C(F)(F)F)[C@@H](C)NC2=C3C=C(C=CC3=C(N=N2)C)N4CCN(CC4)C
InChI
InChI=1S/C24H28F3N5/c1-15-19(6-5-7-22(15)24(25,26)27)16(2)28-23-21-14-18(32-12-10-31(4)11-13-32)8-9-20(21)17(3)29-30-23/h5-9,14,16H,10-13H2,1-4H3,(H,28,30)/t16-/m1/s1
InChIKey
AUDXCBLEOQOTQY-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of KRAS ligand 3
CAS: 2654741-53-2
CID: 156495623
Formula: C24H28F3N5
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass443.22968040
Monoisotopic Mass443.22968040
Topological Polar Surface Area44.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity609
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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T200503-01KRAS ligand 5
T86787-01KRAS ligand 3
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GTR19275086-01KRAS G12D ligand-Linker Conjugate 2
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