1H-Benzimidazole-6-carboxamide, 1-ethyl-2-(hydroxydiphenylmethyl)-N-[(2R)-2-hydroxypropyl]-

1H-Benzimidazole-6-carboxamide, 1-ethyl-2-(hydroxydiphenylmethyl)-N-[(2R)-2-hydroxypropyl]- Property

Boiling point:

742.8±60.0 °C(Predicted)

Density 

1.21±0.1 g/cm3(Predicted)

storage temp. 

4°C, protect from light

solubility 

DMSO : 100 mg/mL (232.82 mM; Need ultrasonic)

pka

12.08±0.29(Predicted)

form 

Solid

color 

White to light yellow

InChIKey

KTPYOTKTDCLZHR-GOSISDBHSA-N

SMILES

C1(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)N(CC)C2=CC(C(NC[C@H](O)C)=O)=CC=C2N=1

Hazard and Precautionary Statements (GHS)

1H-Benzimidazole-6-carboxamide, 1-ethyl-2-(hydroxydiphenylmethyl)-N-[(2R)-2-hydroxypropyl]- Chemical Properties,Usage,Production

Uses

VY-3-135 is a potent, orally active, and stable ACSS2 inhibitor with an IC50 value of 44 nM. VY-3-135 is specific to ACSS2 among the AcCoA synthetase family of enzymes. VY-3-135 does not inhibit ACSS1 or ACSS3 enzymatic activity. VY-3-135 can be used for the research of breast cancer[1].

Biological Activity

VY-3-135 is a potent, orally active, and stable ACSS2 inhibitor with an IC50 value of 44 nM. VY-3-135 is specific to ACSS2 among the AcCoA synthetase family of enzymes. VY-3-135 does not inhibit ACSS1 or ACSS3 enzymatic activity. VY-3-135 can be used for the research of breast cancer[1]. VY-3-135 (0.1, 1 μM; for 24 hours) blocks acetate dependent labeling of palmitate by 13C2-acetate in ACSS2low A7C11 and ACSS2high Brpkp110 cells[1]. VY-3-135 (100 mg/kg/day; PO; 30 days) represses MDA-MB-468 (ACSS2high) tumor growth but is mostly ineffective at blocking WHIM12 (ACSS2low) growth[1].

in vivo

References

[1]. Katelyn D Miller, et al. Targeting ACSS2 with a Transition-State Mimetic Inhibits Triple-Negative Breast Cancer Growth. Cancer Res. 2021 Mar 1;81(5):1252-1264.