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Chemical structure of ACSS2-IN-2

GC66037

ACSS2-IN-2

Also known as methyl 3-[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate

ACSS2-IN-2, also known as MTB-9655, is a potent inhibitor of acyl-CoA synthetase Short Chain Family Member 2 (ACSS2), with an IC50 value of 0·15nM

ChemicalCAS2332820-04-7MW415.39FormulaC21H19F2N3O4
CAS number
2332820-04-7
Molecular weight
415.39
Formula
C21H19F2N3O4
Solubility
DMSO ： 100 mg/mL (240·74 mM; ultrasonic and warming and heat to 60°C)
InChIKey
CYQWPQYTOFVAIL-UHFFFAOYSA-N
Catalogue number
GC66037
Brand
GLPBIO
Computed properties PubChem CID 139443008 · XLogP 3 · TPSA 88.1 Ų · H-bond donors 1
XLogP
3
TPSA
88.1 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
30

SMILES CC1=NN(C(=O)C1C(=O)NC2=CC=CC(=C2)C(C)(F)F)C3=CC=CC(=C3)C(=O)OC

Computed descriptors from PubChem (CID 139443008), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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