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Chemical structure of ARS-1323-alkyne

GC65480

ARS-1323-alkyne

Also known as 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-methyl-N-prop-2-ynylpropanamide

ARS-1323-alkyne, a switch-II pocket (S-IIP) inhibitor, is a conformational specific chemical reporter of KRASG12C nucleotide state in living cells

ChemicalCAS2436544-27-1MW569FormulaC28H27ClF2N6O3
CAS number
2436544-27-1
Molecular weight
569
Formula
C28H27ClF2N6O3
Solubility
DMSO ： 35·71 mg/mL (62·76 mM; Need ultrasonic)
InChIKey
FCCFZQSNDSLLMI-UHFFFAOYSA-N
Catalogue number
GC65480
Brand
GLPBIO
Computed properties PubChem CID 138454781 · XLogP 4.4 · TPSA 102 Ų · H-bond donors 2
XLogP
4.4
TPSA
102 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
8
Heavy atoms
40

SMILES CN(CC#C)C(=O)CCNC1=NC2=C(C(=C(C=C2C(=N1)N3CCN(CC3)C(=O)C=C)Cl)C4=C(C=CC=C4F)O)F

Computed descriptors from PubChem (CID 138454781), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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