| Field | Specification |
|---|---|
| Applications | |
| Molecular weight | |
| Molecular formula | C22H18N4O5 |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
MTHFD2-IN-2 is a selective inhibitor of MTHFD2, with poor binding to MTHFD1. It binds the MTHFD2 substrate-binding site through π-π stacking with Tyr84, hydrogen-bond/salt-bridge contacts with Arg43 and Asn87, and lipophilic interactions with Ile276. It exhibits predicted anticancer activity and can be used in cancer research[1]. It has a molecular formula of C22H18N4O5 and a molecular weight of 418.40 g/mol.
Physical & Chemical Properties
| Molecular Formula | C22H18N4O5 |
|---|---|
| Molecular Weight | 418.40 g/mol |
| SMILES | O=C(O)C1=CC=C(C(N2CCC3=C(C2)C(OC4=C3C=CC=C4)=O)=O)C=C1C5CN=NN5 |
| 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
The substrate binding site of MTHFD2 is bound selectively by MTHFD2-IN-2, which shows a docking score of -9.4 kcal/mol, together with an MM-GBSA binding free energy of -70.23 kcal/mol, and forms key interactions with the selectivity-driving residues Arg43 and Asn87[1]. Poor binding to the substrate binding site of MTHFD1 is observed for MTHFD2-IN-2, which has a docking score of -6.5 kcal/mol, together with an MM-GBSA binding free energy of -51.07 kcal/mol; interactions with key selectivity residues are lacking, and ligand instability is high[1].
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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