| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192122
Max Phase: Preclinical
Molecular Formula: C24H21F2N3O4
Molecular Weight: 453.45
Associated Items:
Representations
Canonical SMILES: CCOc1ncc2cc(-c3ccc(OC)cc3C)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
Standard InChI: InChI=1S/C24H21F2N3O4/c1-4-32-24-27-13-15-12-20(19-10-9-18(31-3)11-14(19)2)22(30)29(21(15)28-24)16-5-7-17(8-6-16)33-23(25)26/h5-13,23H,4H2,1-3H3
Standard InChI Key: SMMRCJGCUYDFOL-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 453.45 | Molecular Weight (Monoisotopic): 453.1500 | AlogP: 4.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.14 |
References
| 1. Li C, Gui G, Zhang L, Qin A, Zhou C, Zha X.. (2022) Overview of Methionine Adenosyltransferase 2A (MAT2A) as an Anticancer Target: Structure, Function, and Inhibitors., 65 (14.0): [PMID:35796517] [10.1021/acs.jmedchem.2c00395] |
Source
Source(1):