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Chemical structure of pan-KRAS-IN-2

GC73656

pan-KRAS-IN-2

Also known as 5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol

pan-KRAS-IN-2 (compound 6) is a pan inhibitor of with IC50s ≤10 nM for KRAS WT and mutants (G12D, G12C, G12V, G12S, G12A, Q61H), and ＞10 μM for KRAS G13D, respectively

ChemicalCAS2882825-14-9MW584.66FormulaC34H34F2N4O3
CAS number
2882825-14-9
Molecular weight
584.66
Formula
C34H34F2N4O3
Solubility
DMSO ： 125 mg/mL (213·80 mM; Need ultrasonic)
InChIKey
HYCYHHMWGDUNSM-NHOCJEJCSA-N
Catalogue number
GC73656
Brand
GLPBIO
Computed properties PubChem CID 166162638 · XLogP 6.5 · TPSA 71 Ų · H-bond donors 1
XLogP
6.5
TPSA
71 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
6
Heavy atoms
43

SMILES CC1=C(C=CC2=C1N=C(N=C2N3CCCOCC3)OC[C@@]45CCCN4C[C@@H](C5)F)C6=C7C(=CC(=C6)O)C=CC(=C7C#C)F

Computed descriptors from PubChem (CID 166162638), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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