| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197799
Max Phase: Preclinical
Molecular Formula: C23H19ClN6O
Molecular Weight: 430.90
Associated Items:
Representations
Canonical SMILES: CCNc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
Standard InChI: InChI=1S/C23H19ClN6O/c1-3-25-20-11-10-19-22(26-20)21(14-4-6-16(24)7-5-14)23(31)30(28-19)17-8-9-18-15(12-17)13-29(2)27-18/h4-13H,3H2,1-2H3,(H,25,26)
Standard InChI Key: XXCGNFRZXSKJPS-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 430.90 | Molecular Weight (Monoisotopic): 430.1309 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.63 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 3.70 | CX LogD: 2.39 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.32 |
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):