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Chemical structure of MLS000532223

GC61076

MLS000532223

Also known as 1-(3-nitrophenyl)-3-phenylprop-2-yn-1-one

MLS000532223 is a high affinity, selective inhibitor of Rho family GTPases, with EC50 values ranging from 16 μM to 120 μM· MLS000532223 prevents GTP binding to several GTPases

ChemicalCAS16616-39-0MW251.24FormulaC15H9NO3
CAS number
16616-39-0
Molecular weight
251.24
Formula
C15H9NO3
Solubility
DMSO: 50 mg/mL (199·01 mM)
InChIKey
JODIUOIVYGKAJH-UHFFFAOYSA-N
Catalogue number
GC61076
Brand
GLPBIO
Computed properties PubChem CID 781112 · XLogP 3.7 · TPSA 62.9 Ų · H-bond donors 0
XLogP
3.7
TPSA
62.9 Ų
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
19

SMILES C1=CC=C(C=C1)C#CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Computed descriptors from PubChem (CID 781112), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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