| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198229
Max Phase: Preclinical
Molecular Formula: C23H24N4O3
Molecular Weight: 404.47
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnc(NC(=O)c3cccc(CN4CCCC4=O)c3)n2C)ccc1O
Standard InChI: InChI=1S/C23H24N4O3/c1-15-11-17(8-9-20(15)28)19-13-24-23(26(19)2)25-22(30)18-6-3-5-16(12-18)14-27-10-4-7-21(27)29/h3,5-6,8-9,11-13,28H,4,7,10,14H2,1-2H3,(H,24,25,30)
Standard InChI Key: CZDOJFUMUDUMPX-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: 404.47 | Molecular Weight (Monoisotopic): 404.1848 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: 2.97 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.17 |
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):