| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204208
Max Phase: Preclinical
Molecular Formula: C24H25N5O
Molecular Weight: 399.50
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(-c2cnc(NC(=O)c3cccc(Cn4cccn4)c3)n2C)cc1C
Standard InChI: InChI=1S/C24H25N5O/c1-16-11-18(3)21(12-17(16)2)22-14-25-24(28(22)4)27-23(30)20-8-5-7-19(13-20)15-29-10-6-9-26-29/h5-14H,15H2,1-4H3,(H,25,27,30)
Standard InChI Key: ZEFNKPMWIKSEHD-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: 399.50 | Molecular Weight (Monoisotopic): 399.2059 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.74 | 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: 3.01 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.84 |
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):