| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199008
Max Phase: Preclinical
Molecular Formula: C30H32F2N6O4
Molecular Weight: 578.62
Associated Items:
Representations
Canonical SMILES: CCOc1ncc2cc(C3=CC4N=C(CCN5CCC(O)C5)N(C)C4C=C3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
Standard InChI: InChI=1S/C30H32F2N6O4/c1-3-41-30-33-16-19-14-23(28(40)38(27(19)35-30)20-5-7-22(8-6-20)42-29(31)32)18-4-9-25-24(15-18)34-26(36(25)2)11-13-37-12-10-21(39)17-37/h4-9,14-16,21,24-25,29,39H,3,10-13,17H2,1-2H3
Standard InChI Key: VMZVSXXQNKSCRU-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: 578.62 | Molecular Weight (Monoisotopic): 578.2453 | AlogP: 3.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.31 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.06 | CX LogP: 2.74 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.41 | Np Likeness Score: -0.73 |
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):