| Field | Specification |
|---|---|
| Applications | |
| Molecular weight | |
| Molecular formula | C24H21NO6 |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
MTHFD2-IN-1 is an inhibitor of MTHFD2, selective for MTHFD2 over MTHFD1 binding. It binds the MTHFD2 substrate-binding site, interacting with Arg43, Asn87, Lys88, Gln132, Gly310, and Tyr84, and can be used in cancer-related research[1]. It has a molecular formula of C24H21NO6 and a molecular weight of 419.43 g/mol.
Physical & Chemical Properties
| Molecular Formula | C24H21NO6 |
|---|---|
| Molecular Weight | 419.43 g/mol |
| SMILES | O=C(C1=CC=C(C=C1)C(N2CCC3=C(C(OC4=C3C=CC=C4C5CC(C5)O)=O)C2)=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-1 binds selectively to the MTHFD2 enzyme substrate binding site, showing a docking score of -9.0 kcal/mol, a calculated binding free energy of -75.94 kcal/mol, and stable interactions with the key selectivity-determining residues Asn87, Lys88, and Tyr84[1]. At the MTHFD1 enzyme substrate binding site, MTHFD2-IN-1 binds poorly (docking score of -5.8 kcal/mol; calculated binding free energy of -56.84 kcal/mol) and lacks interactions with key MTHFD1 residues, confirming selective binding for MTHFD2[1].
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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