| Field | Specification |
|---|---|
| Applications | |
| Molecular weight | |
| Molecular formula | C22H19NO7S |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
MTHFD2-IN-3 is a selective inhibitor of MTHFD2. It binds the MTHFD2 substrate-binding site, forming hydrogen bonds with Arg43, Lys88, Gln132, Asn87, and Gly310, and π-π stacking with Tyr84, and can be used in cancer-related research[1]. It has a molecular formula of C22H19NO7S and a molecular weight of 441.45 g/mol.
Physical & Chemical Properties
| Molecular Formula | C22H19NO7S |
|---|---|
| Molecular Weight | 441.45 g/mol |
| SMILES | CS(=O)(CC1=CC=CC2=C1OC(C3=C2CCN(C3)C(C4=CC=C(C=C4)C(O)=O)=O)=O)=O |
| Signaling Pathway | Metabolic Enzyme/Protease |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with your institution's chemical hygiene plan.
In Vitro
MTHFD2-IN-3 shows potent, selective binding at the substrate binding site of purified MTHFD2, showing a Glide docking score of -9.0 kcal/mol, an MM-GBSA binding free energy of -76.20 kcal/mol, and stable interactions with the selectivity-driving residues Arg43 and Asn87[1]. MTHFD2-IN-3 shows weak binding at the substrate binding site of purified MTHFD1 (Glide docking score of -5.3 kcal/mol; MM-GBSA binding free energy of -36.56 kcal/mol), lacks stable interactions with key residues, and shows high dynamic instability[1].
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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