| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189593
Max Phase: Preclinical
Molecular Formula: C25H23BrN4O2
Molecular Weight: 491.39
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2cnc(NC(=O)c3cccc(Cn4ccccc4=O)c3)n2C)cc1Br
Standard InChI: InChI=1S/C25H23BrN4O2/c1-16-11-17(2)21(26)13-20(16)22-14-27-25(29(22)3)28-24(32)19-8-6-7-18(12-19)15-30-10-5-4-9-23(30)31/h4-14H,15H2,1-3H3,(H,27,28,32)
Standard InChI Key: WPRAUOOOVMNCNV-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: 491.39 | Molecular Weight (Monoisotopic): 490.1004 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.94 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.47 |
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):